methyl 3-amino-4-(azepan-1-yl)benzoate

• ChemBase ID: 120797
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(N2CCCCCC2)c(cc(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)N1CCCCCC1
• InChI: InChI=1S/C14H20N2O2/c1-18-14(17)11-6-7-13(12(15)10-11)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,15H2,1H3
• InChIKey: JZWQTDDIBCHGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(azepan-1-yl)benzoate
• IUPAC Traditional name: methyl 3-amino-4-(azepan-1-yl)benzoate
• Synonyms: methyl 3-amino-4-(azepan-1-yl)benzoate

Database IDs

• PubChem SID: 162215150
• PubChem CID: 56828471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.54516
• LogD (pH = 7.4): 2.5507042
• Log P: 2.5507755
• Molar Refractivity: 73.9553 cm^3
• Polarizability: 27.346245 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true