3-[(2-aminophenyl)methyl-propylamino]azepan-2-one

C16H25N3O — CID 43459941

IUPAC3-[(2-aminophenyl)methyl-propylamino]azepan-2-one
SMILESCCCN(Cc1ccccc1N)C1CCCCNC1=O
InChIInChI=1S/C16H25N3O/c1-2-11-19(12-13-7-3-4-8-14(13)17)15-9-5-6-10-18-16(15)20/h3-4,7-8,15H,2,5-6,9-12,17H2,1H3,(H,18,20)
InChIKeyWIYZJIYTMYSPLC-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.15
Rot. Bonds5

About 3-[(2-aminophenyl)methyl-propylamino]azepan-2-one

3-[(2-aminophenyl)methyl-propylamino]azepan-2-one (PubChem CID 43459941) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl-propylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl-propylamino]azepan-2-one
PubChem CID43459941
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-[(2-aminophenyl)methyl-propylamino]azepan-2-one
SMILESCCCN(Cc1ccccc1N)C1CCCCNC1=O
InChIInChI=1S/C16H25N3O/c1-2-11-19(12-13-7-3-4-8-14(13)17)15-9-5-6-10-18-16(15)20/h3-4,7-8,15H,2,5-6,9-12,17H2,1H3,(H,18,20)
InChIKeyWIYZJIYTMYSPLC-UHFFFAOYSA-N
XLogP2.15
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-N-propylanilino)azepan-2-one
CID 63230674
3-[3-aminopropyl(propyl)amino]azepan-2-one
CID 43137367
2-[[(3,4-dimethylcyclohexyl)-propylamino]methyl]aniline
CID 64738575
3-[2-aminoethyl(ethyl)amino]azepan-2-one
CID 61350282
2-(2-ethylphenyl)-N-methyl-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 100655756
N-[(2-aminophenyl)methyl]-N-propylcyclopentanecarboxamide
CID 43459851
3-[ethyl(2-hydroxyethyl)amino]azepan-2-one
CID 62021591
2-[[cyclohexylmethyl(propyl)amino]methyl]aniline
CID 43459942
benzyl N-[(3S)-2-oxopiperidin-3-yl]-N-propylcarbamate
CID 69260154
3-[bis(2-hydroxyethyl)amino]azepan-2-one
CID 62021702
2-[[cyclobutylmethyl(propyl)amino]methyl]aniline
CID 65460357
3-[2-iodoethyl(methyl)amino]azepan-2-one
CID 131019285

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl-propylamino]azepan-2-one?
The IUPAC name of 3-[(2-aminophenyl)methyl-propylamino]azepan-2-one (CID 43459941) is 3-[(2-aminophenyl)methyl-propylamino]azepan-2-one.
What is the SMILES notation for 3-[(2-aminophenyl)methyl-propylamino]azepan-2-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl-propylamino]azepan-2-one is CCCN(Cc1ccccc1N)C1CCCCNC1=O.
What is the InChIKey of 3-[(2-aminophenyl)methyl-propylamino]azepan-2-one?
The InChIKey is WIYZJIYTMYSPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-2-11-19(12-13-7-3-4-8-14(13)17)15-9-5-6-10-18-16(15)20/h3-4,7-8,15H,2,5-6,9-12,17H2,1H3,(H,18,20).
What are the key properties of 3-[(2-aminophenyl)methyl-propylamino]azepan-2-one?
3-[(2-aminophenyl)methyl-propylamino]azepan-2-one has a molecular weight of 275.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl-propylamino]azepan-2-one is sourced from PubChem (CID 43459941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).