2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol

C14H22O2 — CID 79450388

IUPAC2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Cc1ccc(C)c(C)c1
InChIInChI=1S/C14H22O2/c1-4-14(9-15,10-16)8-13-6-5-11(2)12(3)7-13/h5-7,15-16H,4,8-10H2,1-3H3
InChIKeyQTGWZYHVYHAQJT-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.23
Rot. Bonds5

About 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol

2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol (PubChem CID 79450388) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol
PubChem CID79450388
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Cc1ccc(C)c(C)c1
InChIInChI=1S/C14H22O2/c1-4-14(9-15,10-16)8-13-6-5-11(2)12(3)7-13/h5-7,15-16H,4,8-10H2,1-3H3
InChIKeyQTGWZYHVYHAQJT-UHFFFAOYSA-N
XLogP2.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-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

2-[[(3,4-dimethylphenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845638
tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508415
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 103042129
2-benzyl-2-ethylpropane-1,3-diol
CID 19862076
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-ol
CID 66058297
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
1,2-dimethyl-4-(2,2,2-triethoxyethyl)benzene
CID 62903326
2-ethyl-2-[(3-fluorophenyl)methyl]butan-1-ol
CID 66060199
N-[2-[(3,4-dimethylphenyl)methyl]-2-ethylhexyl]cyclopropanamine
CID 63509649
4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene
CID 126515390
2-benzyl-1-(3,4-dimethylphenyl)butan-2-amine
CID 79007492
2-(4-bromophenyl)-1-(3,4-dimethylphenyl)propan-2-ol
CID 63406671

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol (CID 79450388) is 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol is CCC(CO)(CO)Cc1ccc(C)c(C)c1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol?
The InChIKey is QTGWZYHVYHAQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-14(9-15,10-16)8-13-6-5-11(2)12(3)7-13/h5-7,15-16H,4,8-10H2,1-3H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol?
2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol has a molecular weight of 222.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 79450388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).