[(1-ethylpyrrolidin-2-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase ID: 17970
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c12c(OCO2)cc(cc1OC)CN(CC1N(CCC1)CC)Cc1ncccc1
• Canonical SMILES: CCN1CCCC1CN(Cc1cc(OC)c2c(c1)OCO2)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O3/c1-3-25-10-6-8-19(25)15-24(14-18-7-4-5-9-23-18)13-17-11-20(26-2)22-21(12-17)27-16-28-22/h4-5,7,9,11-12,19H,3,6,8,10,13-16H2,1-2H3
• InChIKey: CLUVZHNXRZWSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethylpyrrolidin-2-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC Traditional name: [(1-ethylpyrrolidin-2-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-2-ylmethyl)amine
• Synonyms: (1-Ethyl-pyrrolidin-2-ylmethyl)-(7-methoxy-benzo-[1,3]dioxol-5-ylmethyl)-pyridin-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD08146645
• PubChem SID: 160981277
• PubChem CID: 43818173

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5618016
• LogD (pH = 7.4): 0.82924366
• Log P: 2.8094945
• Molar Refractivity: 108.7432 cm^3
• Polarizability: 42.89861 Å^3
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false