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

C16H23BrN2O — CID 78791393

IUPAC1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCCCCC1)Cc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O/c1-18(12-14-6-8-15(17)9-7-14)13-16(20)19-10-4-2-3-5-11-19/h6-9H,2-5,10-13H2,1H3
InChIKeyVLBHOKXQWWZEFW-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.28
Rot. Bonds4

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

1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone (PubChem CID 78791393) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
PubChem CID78791393
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCCCCC1)Cc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O/c1-18(12-14-6-8-15(17)9-7-14)13-16(20)19-10-4-2-3-5-11-19/h6-9H,2-5,10-13H2,1H3
InChIKeyVLBHOKXQWWZEFW-UHFFFAOYSA-N
XLogP3.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 54886018
2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 32516891
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
2-[(3-hydroxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 79670313
2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 43383734
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
N-(4-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 1097974

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone (CID 78791393) is 1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone is CN(CC(=O)N1CCCCCC1)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone?
The InChIKey is VLBHOKXQWWZEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-18(12-14-6-8-15(17)9-7-14)13-16(20)19-10-4-2-3-5-11-19/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone?
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone has a molecular weight of 339.28 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 78791393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).