(4-benzyl-1,4-oxazepan-2-yl)methanamine

• ChemBase ID: 309465
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CC(OCCC1)CN)Cc1ccccc1
• Canonical SMILES: NCC1OCCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H20N2O/c14-9-13-11-15(7-4-8-16-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,14H2
• InChIKey: XUZFLQOWHVNBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-benzyl-1,4-oxazepan-2-yl)methanamine
• IUPAC Traditional name: (4-benzyl-1,4-oxazepan-2-yl)methanamine
• Synonyms: 1-(4-benzyl-1,4-oxazepan-2-yl)methanamine

Database IDs

• CAS Number: 112925-36-7
• MDL Number: MFCD11108419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2421947
• LogD (pH = 7.4): -1.5958172
• Log P: 1.0188851
• Molar Refractivity: 66.1606 cm^3
• Polarizability: 26.251608 Å^3
• Polar Surface Area: 38.49 Å^2