2-(azepan-1-yl)aniline

• ChemBase ID: 17817
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2c(cccc2)N)CCCCCC1
• Canonical SMILES: Nc1ccccc1N1CCCCCC1
• InChI: InChI=1S/C12H18N2/c13-11-7-3-4-8-12(11)14-9-5-1-2-6-10-14/h3-4,7-8H,1-2,5-6,9-10,13H2
• InChIKey: MEZCGYFNGBWOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)aniline
• IUPAC Traditional name: 2-(azepan-1-yl)aniline
• Synonyms: 2-Azepan-1-yl-phenylamine; (2-azepan-1-ylphenyl)amine; 2-(Azepan-1-yl)aniline; 2-azepan-1-ylaniline

Database IDs

• CAS Number: 51627-46-4
• MDL Number: MFCD00046117
• PubChem SID: 160981124
• PubChem CID: 6485341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.183378
• LogD (pH = 7.4): 2.5401762
• Log P: 2.5472984
• Molar Refractivity: 61.93 cm^3
• Polarizability: 22.951077 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.832

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%