3-amino-1-phenylazepan-2-one

C12H16N2O — CID 59657864

IUPAC3-amino-1-phenylazepan-2-one
SMILESNC1CCCCN(c2ccccc2)C1=O
InChIInChI=1S/C12H16N2O/c13-11-8-4-5-9-14(12(11)15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,13H2
InChIKeyZXKVXIBPHXFJRO-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.53
Rot. Bonds1

About 3-amino-1-phenylazepan-2-one

3-amino-1-phenylazepan-2-one (PubChem CID 59657864) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-amino-1-phenylazepan-2-one.

Molecular Properties

Compound Name3-amino-1-phenylazepan-2-one
PubChem CID59657864
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-amino-1-phenylazepan-2-one
SMILESNC1CCCCN(c2ccccc2)C1=O
InChIInChI=1S/C12H16N2O/c13-11-8-4-5-9-14(12(11)15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,13H2
InChIKeyZXKVXIBPHXFJRO-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-phenylazepan-2-one?
The IUPAC name of 3-amino-1-phenylazepan-2-one (CID 59657864) is 3-amino-1-phenylazepan-2-one.
What is the SMILES notation for 3-amino-1-phenylazepan-2-one?
The canonical SMILES for 3-amino-1-phenylazepan-2-one is NC1CCCCN(c2ccccc2)C1=O.
What is the InChIKey of 3-amino-1-phenylazepan-2-one?
The InChIKey is ZXKVXIBPHXFJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c13-11-8-4-5-9-14(12(11)15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,13H2.
What are the key properties of 3-amino-1-phenylazepan-2-one?
3-amino-1-phenylazepan-2-one has a molecular weight of 204.27 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-phenylazepan-2-one is sourced from PubChem (CID 59657864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).