1-(3,4-Dimethylbenzyl)piperazin-2-one

CAS
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CAS
938458-92-5
Size
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Purity
96%
Price
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Availability
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Catalog Number

ACM938458925

Product Name

1-(3,4-Dimethylbenzyl)piperazin-2-one

Structure

Structure

CAS

938458-92-5

Category

Heterocyclic Organic Compound

Synonyms

1-(3,4-Dimethylbenzyl)piperazin-2-one, 938458-92-5, Ambcb4004205, CTK5H3500, MolPort-013-564-141, AKOS011594590, AG-H-84175, MCULE-8667953390, 1-(3,4-dimethylbenzyl)-2-piperazinone, AK106623, KB-213533

IUPAC Name

1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

Molecular Weight

218.294820 [g/mol]

Molecular Formula

C13H18N2O

Canonical SMILES

CC1=C(C=C(C=C1)CN2CCNCC2=O)C

InChI Key

JDQLCQPPLOATHR-UHFFFAOYSA-N

Boiling Point

409.5ºC at 760 mmHg

Flash Point

201.5ºC

Density

1.086g/cm³

Exact Mass

218.14200

H-Bond Acceptor

2

H-Bond Donor

1

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of the compound 1-(3,4-Dimethylbenzyl)piperazin-2-one?

The molecular formula is C13H18N2O.

What is the molecular weight of the compound?

The molecular weight is 218.29 g/mol.

What is the IUPAC name of the compound?

The IUPAC name is 1-[(3,4-dimethylphenyl)methyl]piperazin-2-one.

What is the InChI of the compound?

The InChI is InChI=1S/C13H18N2O/c1-10-3-4-12(7-11(10)2)9-15-6-5-14-8-13(15)16/h3-4,7,14H,5-6,8-9H2,1-2H3.

What is the InChIKey of the compound?

The InChIKey is JDQLCQPPLOATHR-UHFFFAOYSA-N.

What is the Canonical SMILES of the compound?

The Canonical SMILES is CC1=C(C=C(C=C1)CN2CCNCC2=O)C.

How many hydrogen bond donor count does the compound have?

The compound has 1 hydrogen bond donor count.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value is 1.3.

What is the topological polar surface area of the compound?

The topological polar surface area is 32.3 Å².

Is the compound canonicalized?

Yes, the compound is canonicalized.

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