3-(aminomethyl)oxan-4-amine

• ChemBase ID: 274491
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C1(C(N)CCOC1)CN
• Canonical SMILES: NCC1COCCC1N
• InChI: InChI=1S/C6H14N2O/c7-3-5-4-9-2-1-6(5)8/h5-6H,1-4,7-8H2
• InChIKey: ZWUUETIJLJBAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)oxan-4-amine
• IUPAC Traditional name: 3-(aminomethyl)oxan-4-amine
• Synonyms: 3-(aminomethyl)oxan-4-amine

Database IDs

• MDL Number: MFCD18838837
• PubChem SID: 164330401
• PubChem CID: 54593194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.323985
• LogD (pH = 7.4): -5.6020803
• Log P: -1.4674305
• Molar Refractivity: 36.0361 cm^3
• Polarizability: 14.7968 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.4

Product Information

• Purity: 95%