3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one

C16H24N2O — CID 63625999

IUPAC3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C16H24N2O/c1-13-5-4-11-18(12-10-13)16(19)9-8-14-6-2-3-7-15(14)17/h2-3,6-7,13H,4-5,8-12,17H2,1H3
InChIKeyNNFTZTWMZNTIOS-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.85
Rot. Bonds3

About 3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one

3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one (PubChem CID 63625999) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
PubChem CID63625999
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C16H24N2O/c1-13-5-4-11-18(12-10-13)16(19)9-8-14-6-2-3-7-15(14)17/h2-3,6-7,13H,4-5,8-12,17H2,1H3
InChIKeyNNFTZTWMZNTIOS-UHFFFAOYSA-N
XLogP2.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one
CID 120610844
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 120609365
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
CID 65282012
3-(2-aminophenyl)-1-[3-(2-methylpropyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120611457
3-(2-aminophenyl)-1-(4-ethenylpiperidin-1-yl)propan-1-one
CID 120610694
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
1-[3-(2-aminophenyl)propanoyl]-N-methylpiperidine-3-carboxamide
CID 103197591
3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120611447
3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62969229
3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107404224
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one (CID 63625999) is 3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one is CC1CCCN(C(=O)CCc2ccccc2N)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one?
The InChIKey is NNFTZTWMZNTIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13-5-4-11-18(12-10-13)16(19)9-8-14-6-2-3-7-15(14)17/h2-3,6-7,13H,4-5,8-12,17H2,1H3.
What are the key properties of 3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one?
3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one is sourced from PubChem (CID 63625999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).