1-[(benzylamino)methyl]cyclopentan-1-ol

• ChemBase ID: 238652
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C1(O)(CNCc2ccccc2)CCCC1
• Canonical SMILES: OC1(CCCC1)CNCc1ccccc1
• InChI: InChI=1S/C13H19NO/c15-13(8-4-5-9-13)11-14-10-12-6-2-1-3-7-12/h1-3,6-7,14-15H,4-5,8-11H2
• InChIKey: KIFNOHTZEIUBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzylamino)methyl]cyclopentan-1-ol
• IUPAC Traditional name: 1-[(benzylamino)methyl]cyclopentan-1-ol
• Synonyms: 1-[(benzylamino)methyl]cyclopentan-1-ol

Database IDs

• MDL Number: MFCD17219385
• PubChem SID: 164294562
• PubChem CID: 62772639

CALCULATED PROPERTIES

• Acid pKa: 14.421372
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0599566
• LogD (pH = 7.4): -0.0038971568
• Log P: 2.1199632
• Molar Refractivity: 61.9011 cm^3
• Polarizability: 24.654972 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%