3-(aminomethyl)-N,N-dibenzyloxetan-3-amine

• ChemBase ID: 63576
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: C1(N(Cc2ccccc2)Cc2ccccc2)(CN)COC1
• Canonical SMILES: NCC1(COC1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O/c19-13-18(14-21-15-18)20(11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17/h1-10H,11-15,19H2
• InChIKey: ZPSXXTVNJOLCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N,N-dibenzyloxetan-3-amine
• IUPAC Traditional name: 3-(aminomethyl)-N,N-dibenzyloxetan-3-amine
• Synonyms: 3-Aminomethyl-3-[bis(phenylmethyl)amino]oxetane; 3-(AMinoMethyl)-N,N-dibenzyloxetan-3-aMine

Database IDs

• CAS Number: 1021392-84-6
• MDL Number: MFCD19443904
• PubChem SID: 162029315
• PubChem CID: 57415821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4865109
• LogD (pH = 7.4): 0.73979354
• Log P: 2.6071672
• Molar Refractivity: 85.7974 cm^3
• Polarizability: 34.034386 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%