N-[(3-methoxyphenyl)methyl]cyclopentanamine

• ChemBase ID: 11196
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N(Cc1cc(OC)ccc1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)CNC1CCCC1
• InChI: InChI=1S/C13H19NO/c1-15-13-8-4-5-11(9-13)10-14-12-6-2-3-7-12/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3
• InChIKey: LGUBODKVEXFVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]cyclopentanamine
• Synonyms: Cyclopentyl-(3-methoxy-benzyl)-amine

Database IDs

• CAS Number: 147724-24-1
• MDL Number: MFCD01469543
• PubChem SID: 160974503
• PubChem CID: 775303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.48300904
• LogD (pH = 7.4): 0.31514838
• Log P: 2.7286253
• Molar Refractivity: 62.1824 cm^3
• Polarizability: 24.71252 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false