2-(3-phenylpyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 18510
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(CC(CC1)c1ccccc1)CCN
• Canonical SMILES: NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C12H18N2/c13-7-9-14-8-6-12(10-14)11-4-2-1-3-5-11/h1-5,12H,6-10,13H2
• InChIKey: JYLXONWPLLPZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3-phenylpyrrolidin-1-yl)ethanamine
• Synonyms: 2-(3-phenylpyrrolidin-1-yl)ethanamine; 2-(3-Phenyl-pyrrolidin-1-yl)-ethylamine

Database IDs

• CAS Number: 33304-29-9
• MDL Number: MFCD06739020
• PubChem SID: 160981817
• PubChem CID: 6484111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3534572
• LogD (pH = 7.4): -1.0666568
• Log P: 1.2977599
• Molar Refractivity: 60.0455 cm^3
• Polarizability: 23.674076 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%