methyl[(2R)-1-phenylpropan-2-yl](prop-2-en-1-yl)amine

• ChemBase ID: 4232
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: C=CCN(C)[C@H](C)Cc1ccccc1
• Canonical SMILES: C=CCN([C@@H](Cc1ccccc1)C)C
• InChI: InChI=1S/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3/t12-/m1/s1
• InChIKey: BVYBGDRWIWQPOV-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2R)-1-phenylpropan-2-yl](prop-2-en-1-yl)amine
• IUPAC Traditional name: methyl[(2R)-1-phenylpropan-2-yl]prop-2-en-1-ylamine
• Synonyms: N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE

Database IDs

• PubChem SID: 160967664; 46507528
• PubChem CID: 5288103

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.07076465
• LogD (pH = 7.4): 1.5728194
• Log P: 3.3511286
• Molar Refractivity: 62.9372 cm^3
• Polarizability: 24.524168 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -3.16
• Solubility (Water): 1.30e-01 g/l

DETAILS

DrugBank - DB04677

Drug information: experimental