2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone

C17H27N3O — CID 60922094

IUPAC2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
SMILESCN(CC(=O)N1CCCCCC1)Cc1ccc(CN)cc1
InChIInChI=1S/C17H27N3O/c1-19(13-16-8-6-15(12-18)7-9-16)14-17(21)20-10-4-2-3-5-11-20/h6-9H,2-5,10-14,18H2,1H3
InChIKeyMWFJDNKDFXCMAT-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.98
Rot. Bonds5

About 2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone

2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone (PubChem CID 60922094) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
PubChem CID60922094
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
SMILESCN(CC(=O)N1CCCCCC1)Cc1ccc(CN)cc1
InChIInChI=1S/C17H27N3O/c1-19(13-16-8-6-15(12-18)7-9-16)14-17(21)20-10-4-2-3-5-11-20/h6-9H,2-5,10-14,18H2,1H3
InChIKeyMWFJDNKDFXCMAT-UHFFFAOYSA-N
XLogP1.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone
CID 43275613
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 54886018
2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 43383734
N-[[4-(aminomethyl)phenyl]methyl]-N-methylazepane-1-carboxamide
CID 79152363
2-[(3-hydroxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 79670313
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 64770262
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
2-[(2-amino-4-pyridinyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62470329
2-[3-(aminomethyl)-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 62969965

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone (CID 60922094) is 2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone is CN(CC(=O)N1CCCCCC1)Cc1ccc(CN)cc1.
What is the InChIKey of 2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone?
The InChIKey is MWFJDNKDFXCMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-19(13-16-8-6-15(12-18)7-9-16)14-17(21)20-10-4-2-3-5-11-20/h6-9H,2-5,10-14,18H2,1H3.
What are the key properties of 2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone?
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone has a molecular weight of 289.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 60922094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).