3-(aminomethyl)-N-benzyloxetan-3-amine

• ChemBase ID: 63536
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(ccccc1)CNC1(COC1)CN
• Canonical SMILES: NCC1(NCc2ccccc2)COC1
• InChI: InChI=1S/C11H16N2O/c12-7-11(8-14-9-11)13-6-10-4-2-1-3-5-10/h1-5,13H,6-9,12H2
• InChIKey: KIIWSWUJHJELRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-benzyloxetan-3-amine
• IUPAC Traditional name: 3-(aminomethyl)-N-benzyloxetan-3-amine
• Synonyms: 3-[(Phenylmethyl)amino]-3-oxetanemethanamine

Database IDs

• CAS Number: 1021392-83-5
• MDL Number: MFCD17168407
• PubChem SID: 162029275
• PubChem CID: 57415855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7773986
• LogD (pH = 7.4): -1.3827784
• Log P: 0.49964616
• Molar Refractivity: 55.8901 cm^3
• Polarizability: 22.560568 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%