1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone

C16H24N2O — CID 116639946

IUPAC1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCCCCC2CN)c1
InChIInChI=1S/C16H24N2O/c1-13-6-5-7-14(10-13)11-16(19)18-9-4-2-3-8-15(18)12-17/h5-7,10,15H,2-4,8-9,11-12,17H2,1H3
InChIKeyNHUCPHLIUWXHGV-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.27
Rot. Bonds3

About 1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone

1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 116639946) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID116639946
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCCCCC2CN)c1
InChIInChI=1S/C16H24N2O/c1-13-6-5-7-14(10-13)11-16(19)18-9-4-2-3-8-15(18)12-17/h5-7,10,15H,2-4,8-9,11-12,17H2,1H3
InChIKeyNHUCPHLIUWXHGV-UHFFFAOYSA-N
XLogP2.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 79540297
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79548752
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 119105799
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 119466651
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
2-(3-aminophenyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 62498346
1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 116639956
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125135147
2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone
CID 79540436
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399838

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone (CID 116639946) is 1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCCCCC2CN)c1.
What is the InChIKey of 1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is NHUCPHLIUWXHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13-6-5-7-14(10-13)11-16(19)18-9-4-2-3-8-15(18)12-17/h5-7,10,15H,2-4,8-9,11-12,17H2,1H3.
What are the key properties of 1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone?
1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 260.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 116639946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).