N-{3-[2-(aminomethyl)phenoxy]propyl}-N-methylcyclopentanamine

• ChemBase ID: 279438
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: c1(c(OCCCN(C2CCCC2)C)cccc1)CN
• Canonical SMILES: NCc1ccccc1OCCCN(C1CCCC1)C
• InChI: InChI=1S/C16H26N2O/c1-18(15-8-3-4-9-15)11-6-12-19-16-10-5-2-7-14(16)13-17/h2,5,7,10,15H,3-4,6,8-9,11-13,17H2,1H3
• InChIKey: CMKHUSMKCLWWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(aminomethyl)phenoxy]propyl}-N-methylcyclopentanamine
• IUPAC Traditional name: N-{3-[2-(aminomethyl)phenoxy]propyl}-N-methylcyclopentanamine
• Synonyms: N-{3-[2-(aminomethyl)phenoxy]propyl}-N-methylcyclopentanamine

Database IDs

• MDL Number: MFCD12451358
• PubChem SID: 164335348
• PubChem CID: 43266890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9935129
• LogD (pH = 7.4): -1.8780645
• Log P: 2.374649
• Molar Refractivity: 80.2923 cm^3
• Polarizability: 31.771992 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.934

Product Information

• Purity: 95%