1-amino-3-(azepan-1-yl)propan-2-ol

• ChemBase ID: 308757
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CC(O)CN)CCCCCC1
• Canonical SMILES: NCC(CN1CCCCCC1)O
• InChI: InChI=1S/C9H20N2O/c10-7-9(12)8-11-5-3-1-2-4-6-11/h9,12H,1-8,10H2
• InChIKey: UFQOSDAWMDMNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(azepan-1-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(azepan-1-yl)propan-2-ol
• Synonyms: 1-amino-3-(1-azepanyl)-2-propanol

Database IDs

• CAS Number: 953743-40-3
• MDL Number: MFCD09732753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.3906083
• LogD (pH = 7.4): -3.0898898
• Log P: 0.05778551
• Molar Refractivity: 50.6434 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 49.49 Å^2