(1-benzylcyclobutyl)methanamine hydrochloride

• ChemBase ID: 237645
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: C1(Cc2ccccc2)(CN)CCC1.Cl
• Canonical SMILES: NCC1(CCC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H17N.ClH/c13-10-12(7-4-8-12)9-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10,13H2;1H
• InChIKey: UYKNLZKPZCUNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzylcyclobutyl)methanamine hydrochloride
• IUPAC Traditional name: (1-benzylcyclobutyl)methanamine hydrochloride
• Synonyms: (1-benzylcyclobutyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22369985
• PubChem SID: 164293555
• PubChem CID: 71742094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.45120493
• LogD (pH = 7.4): 0.29011548
• Log P: 2.5560606
• Molar Refractivity: 55.5559 cm^3
• Polarizability: 22.159922 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.805

Product Information

• Purity: 95%