1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one

C16H23ClN2O — CID 60677398

IUPAC1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one
SMILESCC(NCc1cccc(Cl)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H23ClN2O/c1-13(16(20)19-9-4-2-3-5-10-19)18-12-14-7-6-8-15(17)11-14/h6-8,11,13,18H,2-5,9-10,12H2,1H3
InChIKeyXMDCBXSBIFPAAL-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.22
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one

1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one (PubChem CID 60677398) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one
PubChem CID60677398
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one
SMILESCC(NCc1cccc(Cl)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H23ClN2O/c1-13(16(20)19-9-4-2-3-5-10-19)18-12-14-7-6-8-15(17)11-14/h6-8,11,13,18H,2-5,9-10,12H2,1H3
InChIKeyXMDCBXSBIFPAAL-UHFFFAOYSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 94613388
2-[(3-bromophenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931628
2-[(3-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615288
2-[(3-chlorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 55024294
1-(azepan-1-yl)-2-[(2-chlorophenyl)methylamino]propan-1-one
CID 43087131
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287
2-[(4-fluoro-3-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 112683720
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 115588889
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115625678
2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile
CID 115625474
2-[(3-chloro-2-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115664155
2-[(4-methylsulfanylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931631

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one (CID 60677398) is 1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one is CC(NCc1cccc(Cl)c1)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one?
The InChIKey is XMDCBXSBIFPAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-13(16(20)19-9-4-2-3-5-10-19)18-12-14-7-6-8-15(17)11-14/h6-8,11,13,18H,2-5,9-10,12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one?
1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one has a molecular weight of 294.83 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one is sourced from PubChem (CID 60677398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).