3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

C16H25N3O — CID 104502086

IUPAC3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCCN(C)CC1)c1ccc(N)cc1
InChIInChI=1S/C16H25N3O/c1-13(14-4-6-15(17)7-5-14)12-16(20)19-9-3-8-18(2)10-11-19/h4-7,13H,3,8-12,17H2,1-2H3
InChIKeyWHYALUNXEQDHHE-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.93
Rot. Bonds3

About 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 104502086) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID104502086
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCCN(C)CC1)c1ccc(N)cc1
InChIInChI=1S/C16H25N3O/c1-13(14-4-6-15(17)7-5-14)12-16(20)19-9-3-8-18(2)10-11-19/h4-7,13H,3,8-12,17H2,1-2H3
InChIKeyWHYALUNXEQDHHE-UHFFFAOYSA-N
XLogP1.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 104502206
3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
CID 104502088
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
3-(4-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404347
3-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 104502582
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)butan-1-one
CID 104502322
3-(4-aminophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 104502977
3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
CID 107220455
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-(4-aminophenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103355948
4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline
CID 104501420
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (CID 104502086) is 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is CC(CC(=O)N1CCCN(C)CC1)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is WHYALUNXEQDHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(14-4-6-15(17)7-5-14)12-16(20)19-9-3-8-18(2)10-11-19/h4-7,13H,3,8-12,17H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 275.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 104502086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).