[2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone

C14H21N3O — CID 113415445

IUPAC[2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCNCC2CN)c1
InChIInChI=1S/C14H21N3O/c1-10-5-11(2)7-12(6-10)14(18)17-4-3-16-9-13(17)8-15/h5-7,13,16H,3-4,8-9,15H2,1-2H3
InChIKeyDGKYLTQWQBEFGV-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.68
Rot. Bonds2

About [2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone

[2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 113415445) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is [2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID113415445
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name[2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCNCC2CN)c1
InChIInChI=1S/C14H21N3O/c1-10-5-11(2)7-12(6-10)14(18)17-4-3-16-9-13(17)8-15/h5-7,13,16H,3-4,8-9,15H2,1-2H3
InChIKeyDGKYLTQWQBEFGV-UHFFFAOYSA-N
XLogP0.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methylphenyl)-[2-(2-methylpropyl)piperazin-1-yl]methanone
CID 82246035
[2-(aminomethyl)piperazin-1-yl]-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 104669016
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168
[2-(aminomethyl)piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107674411
1-[2-(aminomethyl)piperazin-1-yl]-2-phenylethanone
CID 113415473
[2-(aminomethyl)piperazin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637984
(3,5-dichlorophenyl)-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone
CID 22342799
(3,5-dichlorophenyl)-[(2R)-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone
CID 54173008
1-(3-chloro-5-methylbenzoyl)-N,N-dimethylpiperazine-2-carboxamide
CID 81315811
1-(3-bromo-5-methylbenzoyl)-N-methylpiperazine-2-carboxamide
CID 115999662
(3,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120569818
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone (CID 113415445) is [2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CCNCC2CN)c1.
What is the InChIKey of [2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is DGKYLTQWQBEFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-5-11(2)7-12(6-10)14(18)17-4-3-16-9-13(17)8-15/h5-7,13,16H,3-4,8-9,15H2,1-2H3.
What are the key properties of [2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone?
[2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 247.34 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 113415445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).