4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol

C12H17ClO3 — CID 114320455

IUPAC4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
SMILESCC(C)(O)CCOc1cccc(Cl)c1CO
InChIInChI=1S/C12H17ClO3/c1-12(2,15)6-7-16-11-5-3-4-10(13)9(11)8-14/h3-5,14-15H,6-8H2,1-2H3
InChIKeyPGWKIWNLQRJUGK-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.37
Rot. Bonds5

About 4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol

4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol (PubChem CID 114320455) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
PubChem CID114320455
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
SMILESCC(C)(O)CCOc1cccc(Cl)c1CO
InChIInChI=1S/C12H17ClO3/c1-12(2,15)6-7-16-11-5-3-4-10(13)9(11)8-14/h3-5,14-15H,6-8H2,1-2H3
InChIKeyPGWKIWNLQRJUGK-UHFFFAOYSA-N
XLogP2.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114319981
[2-chloro-6-[3-(dimethylamino)propoxy]phenyl]methanol
CID 114525693
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355688
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 113277332
1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene
CID 114320774
4-(2-amino-6-chlorophenoxy)-2-methylbutan-2-ol
CID 107715982
(2-chloro-6-pent-4-enoxyphenyl)methanol
CID 114320409
[2-chloro-6-(2-pyridin-4-ylethoxy)phenyl]methanol
CID 114320498
3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol
CID 82850685
(2-chloro-6-pentan-3-yloxyphenyl)methanol
CID 114320524
[2-chloro-6-(2-imidazol-1-ylethoxy)phenyl]methanol
CID 114320427
1-[2-chloro-6-(3,3,3-trifluoropropoxy)phenyl]-N-methylmethanamine
CID 114318632

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol?
The IUPAC name of 4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol (CID 114320455) is 4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol is CC(C)(O)CCOc1cccc(Cl)c1CO.
What is the InChIKey of 4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol?
The InChIKey is PGWKIWNLQRJUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-12(2,15)6-7-16-11-5-3-4-10(13)9(11)8-14/h3-5,14-15H,6-8H2,1-2H3.
What are the key properties of 4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol?
4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol has a molecular weight of 244.72 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 114320455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).