4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol

C13H19ClO2 — CID 82366992

IUPAC4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol
SMILESCOc1c(C)cc(C)cc1C(Cl)CCCO
InChIInChI=1S/C13H19ClO2/c1-9-7-10(2)13(16-3)11(8-9)12(14)5-4-6-15/h7-8,12,15H,4-6H2,1-3H3
InChIKeyZDHXDTYFIYXKQC-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.36
Rot. Bonds5

About 4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol

4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol (PubChem CID 82366992) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol.

Molecular Properties

Compound Name4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol
PubChem CID82366992
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol
SMILESCOc1c(C)cc(C)cc1C(Cl)CCCO
InChIInChI=1S/C13H19ClO2/c1-9-7-10(2)13(16-3)11(8-9)12(14)5-4-6-15/h7-8,12,15H,4-6H2,1-3H3
InChIKeyZDHXDTYFIYXKQC-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(2-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 82283950
ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
CID 116863130
2-methoxy-1,5-dimethyl-3-propan-2-ylbenzene
CID 149196721
(1S,3S)-3-amino-1-(2-methoxy-3,5-dimethylphenyl)butane-1,4-diol
CID 165351519
(4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 171231269
2-[amino-(2-methoxy-3,5-dimethylphenyl)methyl]butan-1-ol
CID 116945325
4-(5-tert-butyl-2-methoxyphenyl)-4-chlorobutan-1-ol
CID 82366989
methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
CID 116940201
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927
methyl 3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116940300
5-(2,4,6-trimethylphenoxy)pentan-1-ol
CID 62228821
4-chloro-4-(4-methylphenyl)butan-1-ol
CID 82366948

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol?
The IUPAC name of 4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol (CID 82366992) is 4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol.
What is the SMILES notation for 4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol?
The canonical SMILES for 4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol is COc1c(C)cc(C)cc1C(Cl)CCCO.
What is the InChIKey of 4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol?
The InChIKey is ZDHXDTYFIYXKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-9-7-10(2)13(16-3)11(8-9)12(14)5-4-6-15/h7-8,12,15H,4-6H2,1-3H3.
What are the key properties of 4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol?
4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol has a molecular weight of 242.75 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(2-methoxy-3,5-dimethylphenyl)butan-1-ol is sourced from PubChem (CID 82366992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).