1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol

C13H19ClO2 — CID 106866649

IUPAC1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol
SMILESCOCC(C)C(O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H19ClO2/c1-9-4-5-11(12(14)6-9)7-13(15)10(2)8-16-3/h4-6,10,13,15H,7-8H2,1-3H3
InChIKeyPHEVZMJQGFNSHE-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.83
Rot. Bonds5

About 1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol

1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol (PubChem CID 106866649) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol
PubChem CID106866649
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol
SMILESCOCC(C)C(O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H19ClO2/c1-9-4-5-11(12(14)6-9)7-13(15)10(2)8-16-3/h4-6,10,13,15H,7-8H2,1-3H3
InChIKeyPHEVZMJQGFNSHE-UHFFFAOYSA-N
XLogP2.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-2-ol
CID 103047797
1-(2-chloro-4-methylphenyl)-3-propoxypropan-2-ol
CID 106867286
1-(2-chloro-4-methylphenyl)-3-ethoxypentan-2-ol
CID 106867571
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-ol
CID 106867394
2-(2-chloro-4-methylphenyl)-1-(2,4,6-trimethylphenyl)ethanol
CID 106866233
1-(2-chloro-4-methylphenyl)-3-ethyl-3-methoxypentan-2-ol
CID 106867588
1-(2-chloro-4-methylphenyl)-3-(2,4-dichlorophenyl)propan-2-ol
CID 106867255
1,2-bis(2-chloro-4-methylphenyl)ethanol
CID 106868189
1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol
CID 114200534
1-(2-chloro-4-methylphenyl)-3,4-dimethylpentan-2-amine
CID 106866564
(2R)-3-(2-chloro-4-methylphenyl)-1,1,1-trifluoropropan-2-ol
CID 106867561
1-(2-chloro-4-methylphenyl)-3-propan-2-yloxypropan-2-amine
CID 106867926

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol (CID 106866649) is 1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol is COCC(C)C(O)Cc1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol?
The InChIKey is PHEVZMJQGFNSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-9-4-5-11(12(14)6-9)7-13(15)10(2)8-16-3/h4-6,10,13,15H,7-8H2,1-3H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol?
1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol has a molecular weight of 242.75 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol is sourced from PubChem (CID 106866649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).