(3S)-1-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 815600
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1(C[C@H](CC1)N)C(C)C
• Canonical SMILES: N[C@H]1CCN(C1)C(C)C
• InChI: InChI=1S/C7H16N2/c1-6(2)9-4-3-7(8)5-9/h6-7H,3-5,8H2,1-2H3/t7-/m0/s1
• InChIKey: SYMMPPWYYXRLJX-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S)-1-isopropylpyrrolidin-3-amine
• Synonyms: (S)-1-isopropylpyrrolidin-3-amine

Database IDs

• CAS Number: 914603-85-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.951802
• LogD (pH = 7.4): -2.795723
• Log P: 0.1147705
• Molar Refractivity: 39.6719 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%