[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]bis(2-chloroethyl)amine

• ChemBase ID: 190281
• Molecular Formular: C14H26Cl2N2
• Molecular Mass: 293.27564
• Monoisotopic Mass: 292.1473042
• SMILES: N12[C@@H]([C@H](CN(CCCl)CCCl)CCC1)CCCC2
• Canonical SMILES: ClCCN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCCl
• InChI: InChI=1S/C14H26Cl2N2/c15-6-10-17(11-7-16)12-13-4-3-9-18-8-2-1-5-14(13)18/h13-14H,1-12H2/t13-,14+/m0/s1
• InChIKey: CKMVJJWPYVVOEX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]bis(2-chloroethyl)amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]bis(2-chloroethyl)amine

Database IDs

• PubChem SID: 164246191
• PubChem CID: 7758396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.92502177
• LogD (pH = 7.4): 1.0803196
• Log P: 2.958246
• Molar Refractivity: 80.6572 cm^3
• Polarizability: 31.746367 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds