1-(4-aminophenyl)azepan-2-one

C12H16N2O — CID 58962781

IUPAC1-(4-aminophenyl)azepan-2-one
SMILESNc1ccc(N2CCCCCC2=O)cc1
InChIInChI=1S/C12H16N2O/c13-10-5-7-11(8-6-10)14-9-3-1-2-4-12(14)15/h5-8H,1-4,9,13H2
InChIKeyZYPLHQYIFCTMDM-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.18
Rot. Bonds1

About 1-(4-aminophenyl)azepan-2-one

1-(4-aminophenyl)azepan-2-one (PubChem CID 58962781) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(4-aminophenyl)azepan-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)azepan-2-one
PubChem CID58962781
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-(4-aminophenyl)azepan-2-one
SMILESNc1ccc(N2CCCCCC2=O)cc1
InChIInChI=1S/C12H16N2O/c13-10-5-7-11(8-6-10)14-9-3-1-2-4-12(14)15/h5-8H,1-4,9,13H2
InChIKeyZYPLHQYIFCTMDM-UHFFFAOYSA-N
XLogP2.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)piperidin-2-one
CID 11458178
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
1-(4-ethenylphenyl)azepan-2-one
CID 155576688
1-[4-(trifluoromethyl)phenyl]azepan-2-one
CID 154102957
1-(4-methoxyphenyl)azepan-2-one
CID 66742326
2-(4-aminophenyl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]acetamide;hydrochloride
CID 119749209
1-(4-nitrophenyl)azepan-2-one
CID 58962770
1-[4-(1-aminoethyl)phenyl]pyrrolidin-2-one
CID 50987521
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one
CID 83706631
1-(4-ethynylphenyl)pyrrolidin-2-one
CID 134367557

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)azepan-2-one?
The IUPAC name of 1-(4-aminophenyl)azepan-2-one (CID 58962781) is 1-(4-aminophenyl)azepan-2-one.
What is the SMILES notation for 1-(4-aminophenyl)azepan-2-one?
The canonical SMILES for 1-(4-aminophenyl)azepan-2-one is Nc1ccc(N2CCCCCC2=O)cc1.
What is the InChIKey of 1-(4-aminophenyl)azepan-2-one?
The InChIKey is ZYPLHQYIFCTMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c13-10-5-7-11(8-6-10)14-9-3-1-2-4-12(14)15/h5-8H,1-4,9,13H2.
What are the key properties of 1-(4-aminophenyl)azepan-2-one?
1-(4-aminophenyl)azepan-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)azepan-2-one is sourced from PubChem (CID 58962781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).