2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol

C14H22O2 — CID 79450994

IUPAC2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)Cc1ccccc1C
InChIInChI=1S/C14H22O2/c1-3-8-14(10-15,11-16)9-13-7-5-4-6-12(13)2/h4-7,15-16H,3,8-11H2,1-2H3
InChIKeyNCLGAWUKKPLMKZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.31
Rot. Bonds6

About 2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol

2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol (PubChem CID 79450994) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol
PubChem CID79450994
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)Cc1ccccc1C
InChIInChI=1S/C14H22O2/c1-3-8-14(10-15,11-16)9-13-7-5-4-6-12(13)2/h4-7,15-16H,3,8-11H2,1-2H3
InChIKeyNCLGAWUKKPLMKZ-UHFFFAOYSA-N
XLogP2.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(2-methylphenyl)methyl]-2-propylpropane-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-methyl-2-[(2-methylphenyl)methyl]pentan-1-ol
CID 66025238
2-[(2-methylphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450807
2-[[2-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol
CID 140913600
2-(aminomethyl)-2-[(2-chlorophenyl)methyl]pentan-1-ol
CID 106506462
1-(2,2-dimethylpropyl)-2-methylbenzene
CID 21464495
CID 154678326
CID 154678326
2-methyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 62738371
2-methyl-2-[(2-methylphenyl)methylamino]pentan-1-ol
CID 111432021
3-[(2-methylphenyl)methyl]heptan-3-amine
CID 65020473
2,3-dimethyl-2-[(2-methylphenyl)methyl]butan-1-ol
CID 83151379
2,3,3-trimethyl-4-(2-methylphenyl)butan-2-ol
CID 58555255
1,1,2-tris(2-methylphenyl)ethanol
CID 69269373

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol?
The IUPAC name of 2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol (CID 79450994) is 2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol is CCCC(CO)(CO)Cc1ccccc1C.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol?
The InChIKey is NCLGAWUKKPLMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-8-14(10-15,11-16)9-13-7-5-4-6-12(13)2/h4-7,15-16H,3,8-11H2,1-2H3.
What are the key properties of 2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol?
2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol has a molecular weight of 222.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol is sourced from PubChem (CID 79450994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).