4-(aminomethyl)oxan-4-amine

• ChemBase ID: 274326
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C1(N)(CCOCC1)CN
• Canonical SMILES: NCC1(N)CCOCC1
• InChI: InChI=1S/C6H14N2O/c7-5-6(8)1-3-9-4-2-6/h1-5,7-8H2
• InChIKey: QASGCEYWUQMUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)oxan-4-amine
• IUPAC Traditional name: 4-(aminomethyl)oxan-4-amine
• Synonyms: 4-(aminomethyl)oxan-4-amine; 4-(AMinoMethyl)tetrahydro-2H-pyran-4-aMine

Database IDs

• CAS Number: 50289-16-2
• MDL Number: MFCD08234566
• PubChem SID: 164330236
• PubChem CID: 43608727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.291332
• LogD (pH = 7.4): -4.2001567
• Log P: -1.5374879
• Molar Refractivity: 36.2337 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%; 97%