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

C17H26N2O — CID 116639941

IUPAC1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCCCCC1CN
InChIInChI=1S/C17H26N2O/c1-14-7-4-5-8-15(14)10-11-17(20)19-12-6-2-3-9-16(19)13-18/h4-5,7-8,16H,2-3,6,9-13,18H2,1H3
InChIKeyWOGPYCGUPHUIEK-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.66
Rot. Bonds4

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

1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 116639941) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID116639941
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCCCCC1CN
InChIInChI=1S/C17H26N2O/c1-14-7-4-5-8-15(14)10-11-17(20)19-12-6-2-3-9-16(19)13-18/h4-5,7-8,16H,2-3,6,9-13,18H2,1H3
InChIKeyWOGPYCGUPHUIEK-UHFFFAOYSA-N
XLogP2.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one with MolForge

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Related Compounds

1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639223
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 124573392
1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 129356966
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one;hydrochloride
CID 119633834
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81479420
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
2-[(2S)-1-[2-(2-methylphenyl)acetyl]piperidin-2-yl]acetamide
CID 95293984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one (CID 116639941) is 1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1CCCCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is WOGPYCGUPHUIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-7-4-5-8-15(14)10-11-17(20)19-12-6-2-3-9-16(19)13-18/h4-5,7-8,16H,2-3,6,9-13,18H2,1H3.
What are the key properties of 1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one?
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.66, 4 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]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 116639941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).