3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol

C36H33ClN2O — CID 158472926

IUPAC3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol
SMILESCc1ccccc1-c1nc2c(C)cccc2cc1CCl.Cc1ccccc1-c1nc2c(C)cccc2cc1CO
InChIInChI=1S/C18H16ClN.C18H17NO/c1-12-6-3-4-9-16(12)18-15(11-19)10-14-8-5-7-13(2)17(14)20-18;1-12-6-3-4-9-16(12)18-15(11-20)10-14-8-5-7-13(2)17(14)19-18/h3-10H,11H2,1-2H3;3-10,20H,11H2,1-2H3
InChIKeyHGOMSJLKCKUODE-UHFFFAOYSA-N
MW545.13 g/mol
LogP9.27
Rot. Bonds4

About 3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol

3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol (PubChem CID 158472926) has the molecular formula C36H33ClN2O and a molecular weight of 545.13 g/mol. Its IUPAC name is 3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol.

Molecular Properties

Compound Name3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol
PubChem CID158472926
Molecular FormulaC36H33ClN2O
Molecular Weight545.13 g/mol
Exact Mass544.23
IUPAC Name3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol
SMILESCc1ccccc1-c1nc2c(C)cccc2cc1CCl.Cc1ccccc1-c1nc2c(C)cccc2cc1CO
InChIInChI=1S/C18H16ClN.C18H17NO/c1-12-6-3-4-9-16(12)18-15(11-19)10-14-8-5-7-13(2)17(14)20-18;1-12-6-3-4-9-16(12)18-15(11-20)10-14-8-5-7-13(2)17(14)19-18/h3-10H,11H2,1-2H3;3-10,20H,11H2,1-2H3
InChIKeyHGOMSJLKCKUODE-UHFFFAOYSA-N
XLogP9.27
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.13
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol?
The IUPAC name of 3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol (CID 158472926) is 3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol.
What is the SMILES notation for 3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol?
The canonical SMILES for 3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol is Cc1ccccc1-c1nc2c(C)cccc2cc1CCl.Cc1ccccc1-c1nc2c(C)cccc2cc1CO.
What is the InChIKey of 3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol?
The InChIKey is HGOMSJLKCKUODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN.C18H17NO/c1-12-6-3-4-9-16(12)18-15(11-19)10-14-8-5-7-13(2)17(14)20-18;1-12-6-3-4-9-16(12)18-15(11-20)10-14-8-5-7-13(2)17(14)19-18/h3-10H,11H2,1-2H3;3-10,20H,11H2,1-2H3.
What are the key properties of 3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol?
3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol has a molecular weight of 545.13 g/mol, XLogP of 9.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol is sourced from PubChem (CID 158472926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).