5-methyl-1-phenylpyrrolidin-3-amine

• ChemBase ID: 283969
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(C(CC(C1)N)C)c1ccccc1
• Canonical SMILES: CC1CC(CN1c1ccccc1)N
• InChI: InChI=1S/C11H16N2/c1-9-7-10(12)8-13(9)11-5-3-2-4-6-11/h2-6,9-10H,7-8,12H2,1H3
• InChIKey: LKYAKEWXEUZGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenylpyrrolidin-3-amine
• IUPAC Traditional name: 5-methyl-1-phenylpyrrolidin-3-amine
• Synonyms: 5-methyl-1-phenylpyrrolidin-3-amine

Database IDs

• MDL Number: MFCD20502041
• PubChem SID: 180669500
• PubChem CID: 54595818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3624196
• LogD (pH = 7.4): -0.6789899
• Log P: 1.6490828
• Molar Refractivity: 55.4218 cm^3
• Polarizability: 21.505085 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%