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

• ChemBase ID: 47878
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(c2cc(c(cc2)N)C)CCCCCC1
• Canonical SMILES: Nc1ccc(cc1C)N1CCCCCC1
• InChI: InChI=1S/C13H20N2/c1-11-10-12(6-7-13(11)14)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
• InChIKey: MWEQTUFZBZLFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-2-methylaniline
• IUPAC Traditional name: 4-(azepan-1-yl)-2-methylaniline
• Synonyms: 4-(1-Azepanyl)-2-methylaniline

Database IDs

• CAS Number: 847455-22-5
• MDL Number: MFCD11848936
• PubChem SID: 162052641
• PubChem CID: 43384866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8230466
• LogD (pH = 7.4): 2.5109239
• Log P: 3.06072
• Molar Refractivity: 66.9712 cm^3
• Polarizability: 24.715698 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