4-(azepan-1-yl)aniline

• ChemBase ID: 47768
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2ccc(N)cc2)CCCCCC1
• Canonical SMILES: Nc1ccc(cc1)N1CCCCCC1
• InChI: InChI=1S/C12H18N2/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10,13H2
• InChIKey: RDUONPQXZRHVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)aniline
• IUPAC Traditional name: 4-(azepan-1-yl)aniline
• Synonyms: 4-(1-Azepanyl)aniline; 1-(4-Aminophenyl)azepane; 4-(Azepan-1-yl)aniline 95%; (4-azepan-1-ylphenyl)amine

Database IDs

• CAS Number: 57356-18-0
• MDL Number: MFCD01536453
• PubChem SID: 162052531
• PubChem CID: 93643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44115075
• LogD (pH = 7.4): 2.099407
• Log P: 2.5472984
• Molar Refractivity: 61.93 cm^3
• Polarizability: 22.949396 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%