[1-(propan-2-yl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 24945
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(CC(CC1)CN)C(C)C
• Canonical SMILES: NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C8H18N2/c1-7(2)10-4-3-8(5-9)6-10/h7-8H,3-6,9H2,1-2H3
• InChIKey: DJCJZTOPDLHBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: (1-isopropylpyrrolidin-3-yl)methanamine
• Synonyms: 1-(1-isopropylpyrrolidin-3-yl)methanamine; (1-Isopropyl-3-pyrrolidinyl)methanamine; (1-Isopropylpyrrolidin-3-yl)methylamine; [1-(propan-2-yl)pyrrolidin-3-yl]methanamine

Database IDs

• CAS Number: 90203-08-0
• MDL Number: MFCD08361793
• PubChem SID: 160988252
• PubChem CID: 21978903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.0825095
• LogD (pH = 7.4): -4.3195963
• Log P: 0.23231906
• Molar Refractivity: 44.6555 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.431
• Hydrophobicity(logP): 0.292

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%