[3-(azocan-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 272322
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: N1(Cc2cc(CN)ccc2)CCCCCCC1
• Canonical SMILES: NCc1cccc(c1)CN1CCCCCCC1
• InChI: InChI=1S/C15H24N2/c16-12-14-7-6-8-15(11-14)13-17-9-4-2-1-3-5-10-17/h6-8,11H,1-5,9-10,12-13,16H2
• InChIKey: NIPCPNZNRIYZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(azocan-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [3-(azocan-1-ylmethyl)phenyl]methanamine
• Synonyms: [3-(azocan-1-ylmethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD08444592
• PubChem SID: 164328232
• PubChem CID: 13948369

CALCULATED PROPERTIES

• Molar Refractivity: 74.4181 cm^3
• Polarizability: 29.289196 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5178015
• LogD (pH = 7.4): -1.2401466
• Log P: 2.7799144

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.239

Product Information

• Purity: 95%