4-(4-chloro-3-methylphenyl)pentane-1,2-diol

C12H17ClO2 — CID 83937440

IUPAC4-(4-chloro-3-methylphenyl)pentane-1,2-diol
SMILESCc1cc(C(C)CC(O)CO)ccc1Cl
InChIInChI=1S/C12H17ClO2/c1-8(6-11(15)7-14)10-3-4-12(13)9(2)5-10/h3-5,8,11,14-15H,6-7H2,1-2H3
InChIKeyAGZUPMYRDBYKMI-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.50
Rot. Bonds4

About 4-(4-chloro-3-methylphenyl)pentane-1,2-diol

4-(4-chloro-3-methylphenyl)pentane-1,2-diol (PubChem CID 83937440) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)pentane-1,2-diol.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)pentane-1,2-diol
PubChem CID83937440
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name4-(4-chloro-3-methylphenyl)pentane-1,2-diol
SMILESCc1cc(C(C)CC(O)CO)ccc1Cl
InChIInChI=1S/C12H17ClO2/c1-8(6-11(15)7-14)10-3-4-12(13)9(2)5-10/h3-5,8,11,14-15H,6-7H2,1-2H3
InChIKeyAGZUPMYRDBYKMI-UHFFFAOYSA-N
XLogP2.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(4-chloro-3-methylphenyl)pentane-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

4-(3,4-dichlorophenyl)pentane-1,2-diol
CID 83931310
4-(3,4-dimethylphenyl)pentane-1,2-diol
CID 83927966
1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene
CID 83937359
3-(4-chloro-3-methylphenyl)butan-1-amine
CID 82398517
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
(1S)-2-amino-1-(4-chloro-3-methylphenyl)ethanol
CID 95944344
4-(4-methoxyphenyl)pentane-1,2-diol
CID 83932154
(3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol
CID 71038690
2-amino-1-(4-chloro-3-methylphenyl)butane-1,4-diol
CID 83937351
2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene
CID 107561048
1-(4-chloro-3-methylphenyl)but-3-yn-1-ol
CID 115840154
1-(4-chloro-3-methylphenyl)but-3-en-1-ol
CID 2757692

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)pentane-1,2-diol?
The IUPAC name of 4-(4-chloro-3-methylphenyl)pentane-1,2-diol (CID 83937440) is 4-(4-chloro-3-methylphenyl)pentane-1,2-diol.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)pentane-1,2-diol?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)pentane-1,2-diol is Cc1cc(C(C)CC(O)CO)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)pentane-1,2-diol?
The InChIKey is AGZUPMYRDBYKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-8(6-11(15)7-14)10-3-4-12(13)9(2)5-10/h3-5,8,11,14-15H,6-7H2,1-2H3.
What are the key properties of 4-(4-chloro-3-methylphenyl)pentane-1,2-diol?
4-(4-chloro-3-methylphenyl)pentane-1,2-diol has a molecular weight of 228.72 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)pentane-1,2-diol is sourced from PubChem (CID 83937440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).