({6-chloro-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)(cyclopentylmethyl)amine

• ChemBase ID: 62445
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCC1CCCC1)Cl
• Canonical SMILES: Clc1nc2cc3OCOc3cc2cc1CNCC1CCCC1
• InChI: InChI=1S/C17H19ClN2O2/c18-17-13(9-19-8-11-3-1-2-4-11)5-12-6-15-16(22-10-21-15)7-14(12)20-17/h5-7,11,19H,1-4,8-10H2
• InChIKey: BFJYFFAZTRRBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6-chloro-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)(cyclopentylmethyl)amine
• IUPAC Traditional name: ({6-chloro-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)(cyclopentylmethyl)amine
• Synonyms: (6-Chloro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-cyclopentylmethyl-amine

Database IDs

• MDL Number: MFCD11052032
• PubChem SID: 162028184
• PubChem CID: 25916010

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6976761
• LogD (pH = 7.4): 2.0279586
• Log P: 3.8064191
• Molar Refractivity: 86.0043 cm^3
• Polarizability: 35.012703 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false