1-benzyl-2-methylpyrrolidin-3-amine

• ChemBase ID: 173947
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: C1CC(C(N1Cc1ccccc1)C)N
• Canonical SMILES: CC1N(CCC1N)Cc1ccccc1
• InChI: InChI=1S/C12H18N2/c1-10-12(13)7-8-14(10)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9,13H2,1H3
• InChIKey: SFEGZLNDKUGHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methylpyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-2-methylpyrrolidin-3-amine
• Synonyms: 1-Benzyl-2-methyl-3-pyrrolidinamine; 2-Methyl-1-(phenylmethyl)-3-pyrrolidinamine

Database IDs

• CAS Number: 70325-82-5
• PubChem SID: 164229857
• PubChem CID: 12861920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2650669
• LogD (pH = 7.4): -1.0930882
• Log P: 1.4824357
• Molar Refractivity: 59.5359 cm^3
• Polarizability: 23.753328 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Oil