methyl[2-(pyrrolidin-1-yl)propyl]amine dihydrochloride

• ChemBase ID: 55762
• Molecular Formular: C8H20Cl2N2
• Molecular Mass: 215.1638
• Monoisotopic Mass: 214.10035401
• SMILES: C1CN(CC1)C(C)CNC.Cl.Cl
• Canonical SMILES: CNCC(N1CCCC1)C.Cl.Cl
• InChI: InChI=1S/C8H18N2.2ClH/c1-8(7-9-2)10-5-3-4-6-10;;/h8-9H,3-7H2,1-2H3;2*1H
• InChIKey: NQLBVHCGFWPQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(pyrrolidin-1-yl)propyl]amine dihydrochloride
• IUPAC Traditional name: methyl[2-(pyrrolidin-1-yl)propyl]amine dihydrochloride
• Synonyms: N-Methyl-2-pyrrolidin-1-ylpropan-1-amine dihydrochloride

Database IDs

• CAS Number: 901586-29-6
• MDL Number: MFCD19103362
• PubChem SID: 162060525
• PubChem CID: 54759005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.538494
• LogD (pH = 7.4): -2.3467488
• Log P: 0.6481385
• Molar Refractivity: 44.6723 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false