4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one

C17H26N2O — CID 119328740

IUPAC4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
SMILESCc1cccc(C2CCCCCN2C(=O)CCCN)c1
InChIInChI=1S/C17H26N2O/c1-14-7-5-8-15(13-14)16-9-3-2-4-12-19(16)17(20)10-6-11-18/h5,7-8,13,16H,2-4,6,9-12,18H2,1H3
InChIKeyUJYANWGHSHNWJO-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.18
Rot. Bonds4

About 4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one

4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one (PubChem CID 119328740) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
PubChem CID119328740
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
SMILESCc1cccc(C2CCCCCN2C(=O)CCCN)c1
InChIInChI=1S/C17H26N2O/c1-14-7-5-8-15(13-14)16-9-3-2-4-12-19(16)17(20)10-6-11-18/h5,7-8,13,16H,2-4,6,9-12,18H2,1H3
InChIKeyUJYANWGHSHNWJO-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-5-[(2R)-2-(3-methylphenyl)azepan-1-yl]-5-oxopentanamide
CID 99698305
4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 120592694
4-amino-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 119288514
1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 95629657
7-amino-1-(2-phenylazepan-1-yl)heptan-1-one
CID 119737777
3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 97007106
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119336667
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one?
The IUPAC name of 4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one (CID 119328740) is 4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one.
What is the SMILES notation for 4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one?
The canonical SMILES for 4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one is Cc1cccc(C2CCCCCN2C(=O)CCCN)c1.
What is the InChIKey of 4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one?
The InChIKey is UJYANWGHSHNWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-7-5-8-15(13-14)16-9-3-2-4-12-19(16)17(20)10-6-11-18/h5,7-8,13,16H,2-4,6,9-12,18H2,1H3.
What are the key properties of 4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one?
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one is sourced from PubChem (CID 119328740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).