4-(aminomethyl)-N-(1-phenylethyl)oxan-4-amine

• ChemBase ID: 274400
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N(C1(CCOCC1)CN)C(c1ccccc1)C
• Canonical SMILES: NCC1(CCOCC1)NC(c1ccccc1)C
• InChI: InChI=1S/C14H22N2O/c1-12(13-5-3-2-4-6-13)16-14(11-15)7-9-17-10-8-14/h2-6,12,16H,7-11,15H2,1H3
• InChIKey: SJSHDLFGAZOKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(1-phenylethyl)oxan-4-amine
• IUPAC Traditional name: 4-(aminomethyl)-N-(1-phenylethyl)oxan-4-amine
• Synonyms: 4-(aminomethyl)-N-(1-phenylethyl)oxan-4-amine

Database IDs

• MDL Number: MFCD18838801
• PubChem SID: 164330310
• PubChem CID: 54593149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7379665
• LogD (pH = 7.4): -1.4984993
• Log P: 1.0361407
• Molar Refractivity: 70.0397 cm^3
• Polarizability: 28.097 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.923

Product Information

• Purity: 95%