[3-(cyclopentyloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 267098
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1(OC2CCCC2)cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)OC1CCCC1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c13-9-10-4-3-7-12(8-10)14-11-5-1-2-6-11;/h3-4,7-8,11H,1-2,5-6,9,13H2;1H
• InChIKey: SPJGABRMICZEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopentyloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(cyclopentyloxy)phenyl]methanamine hydrochloride
• Synonyms: [3-(cyclopentyloxy)phenyl]methanamine hydrochloride; (3-(Cyclopentyloxy)phenyl)methanamine hydrochloride

Database IDs

• CAS Number: 1235441-67-4
• MDL Number: MFCD16040134
• PubChem SID: 164323008
• PubChem CID: 47002933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6843608
• LogD (pH = 7.4): 0.3104025
• Log P: 2.2960448
• Molar Refractivity: 57.4078 cm^3
• Polarizability: 22.866154 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.485

Product Information

• Purity: 95%; 95+%