1-[(pyrrolidin-1-yl)methyl]-decahydroisoquinoline

• ChemBase ID: 813428
• Molecular Formular: C14H26N2
• Molecular Mass: 222.36964
• Monoisotopic Mass: 222.20959884
• SMILES: C1CC2C(CC1)CCNC2CN1CCCC1
• Canonical SMILES: C1CCC2C(C1)C(NCC2)CN1CCCC1
• InChI: InChI=1S/C14H26N2/c1-2-6-13-12(5-1)7-8-15-14(13)11-16-9-3-4-10-16/h12-15H,1-11H2
• InChIKey: WYMMZJPKJFWTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(pyrrolidin-1-yl)methyl]-decahydroisoquinoline
• IUPAC Traditional name: 1-(pyrrolidin-1-ylmethyl)-decahydroisoquinoline
• Synonyms: 1-PYRROLIDIN-1-YLMETHYL-DECAHYDRO-ISOQUINOLINE

Database IDs

• CAS Number: 131847-40-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9211655
• LogD (pH = 7.4): -0.7919268
• Log P: 2.2191
• Molar Refractivity: 68.4857 cm^3
• Polarizability: 27.410402 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%