2-(azepan-1-yl)-5-methylaniline

• ChemBase ID: 47696
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: c1(N2CCCCCC2)c(cc(cc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)N)N1CCCCCC1
• InChI: InChI=1S/C13H20N2/c1-11-6-7-13(12(14)10-11)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
• InChIKey: GSLPCAGRAZIKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-5-methylaniline
• IUPAC Traditional name: 2-(azepan-1-yl)-5-methylaniline
• Synonyms: 2-(1-Azepanyl)-5-methylaniline

Database IDs

• MDL Number: MFCD10686555
• PubChem SID: 162052459
• PubChem CID: 17605650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4101965
• LogD (pH = 7.4): 3.042079
• Log P: 3.06072
• Molar Refractivity: 66.9712 cm^3
• Polarizability: 24.716469 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false