(3-{[butyl(ethyl)amino]methyl}phenyl)methanamine

• ChemBase ID: 236874
• Molecular Formular: C14H24N2
• Molecular Mass: 220.35376
• Monoisotopic Mass: 220.19394878
• SMILES: c1(CN(CC)CCCC)cc(CN)ccc1
• Canonical SMILES: CCCCN(Cc1cccc(c1)CN)CC
• InChI: InChI=1S/C14H24N2/c1-3-5-9-16(4-2)12-14-8-6-7-13(10-14)11-15/h6-8,10H,3-5,9,11-12,15H2,1-2H3
• InChIKey: PCJUWWQVIRPNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[butyl(ethyl)amino]methyl}phenyl)methanamine
• IUPAC Traditional name: (3-{[butyl(ethyl)amino]methyl}phenyl)methanamine
• Synonyms: (3-{[butyl(ethyl)amino]methyl}phenyl)methanamine

Database IDs

• MDL Number: MFCD08442565
• PubChem SID: 164292784
• PubChem CID: 16769380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6641805
• LogD (pH = 7.4): -1.5106378
• Log P: 2.721118
• Molar Refractivity: 71.6963 cm^3
• Polarizability: 28.186823 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.044

Product Information

• Purity: 95%