1-benzyl-5-methylpyrrolidin-3-amine

• ChemBase ID: 237554
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(C(CC(C1)N)C)Cc1ccccc1
• Canonical SMILES: CC1CC(CN1Cc1ccccc1)N
• InChI: InChI=1S/C12H18N2/c1-10-7-12(13)9-14(10)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9,13H2,1H3
• InChIKey: GEZSNOKHPRRTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methylpyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-5-methylpyrrolidin-3-amine
• Synonyms: 1-benzyl-5-methylpyrrolidin-3-amine

Database IDs

• MDL Number: MFCD20722120
• PubChem SID: 164293464
• PubChem CID: 19957209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2280455
• LogD (pH = 7.4): -1.051712
• 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

• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%