1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol

C11H14Cl2O2 — CID 103456454

IUPAC1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
SMILESCC(C)C(O)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2O2/c1-6(2)10(14)11(15)7-3-4-8(12)9(13)5-7/h3-6,10-11,14-15H,1-2H3
InChIKeyRNEDHYNWQRVHRL-UHFFFAOYSA-N
MW249.14 g/mol
LogP3.04
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol

1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol (PubChem CID 103456454) has the molecular formula C11H14Cl2O2 and a molecular weight of 249.14 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
PubChem CID103456454
Molecular FormulaC11H14Cl2O2
Molecular Weight249.14 g/mol
Exact Mass248.04
IUPAC Name1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
SMILESCC(C)C(O)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2O2/c1-6(2)10(14)11(15)7-3-4-8(12)9(13)5-7/h3-6,10-11,14-15H,1-2H3
InChIKeyRNEDHYNWQRVHRL-UHFFFAOYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R)-2-amino-1-(3,4-dichlorophenyl)propan-1-ol
CID 28743731
1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol
CID 103459672
(2R)-1-(3,4-dichlorophenyl)butane-1,2-diol
CID 140978275
[(1S,2S)-1-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl] carbamate
CID 137375869
2-(3,4-dichlorophenyl)-3-methylbutan-1-ol
CID 82082656
CID 87727172
CID 87727172
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
1-amino-2-(3,4-dichlorophenyl)-4,5-dimethylhexan-3-ol
CID 65190573
1-(3,4-dichlorophenyl)-2-phenylbutan-1-ol
CID 55197519
1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione
CID 174744107
1-(3,4-dichlorophenyl)-2-(2-methoxyethylamino)propan-1-ol
CID 82315777
4-(3,4-dichlorophenyl)pentane-1,2-diol
CID 83931310

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol (CID 103456454) is 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol is CC(C)C(O)C(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol?
The InChIKey is RNEDHYNWQRVHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O2/c1-6(2)10(14)11(15)7-3-4-8(12)9(13)5-7/h3-6,10-11,14-15H,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol?
1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol has a molecular weight of 249.14 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol is sourced from PubChem (CID 103456454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).