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

C11H16O2 — CID 79001620

IUPAC2-[(3-methylphenyl)methyl]propane-1,3-diol
SMILESCc1cccc(CC(CO)CO)c1
InChIInChI=1S/C11H16O2/c1-9-3-2-4-10(5-9)6-11(7-12)8-13/h2-5,11-13H,6-8H2,1H3
InChIKeyDEQJPHPNMFHSON-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.14
Rot. Bonds4

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

2-[(3-methylphenyl)methyl]propane-1,3-diol (PubChem CID 79001620) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]propane-1,3-diol
PubChem CID79001620
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-[(3-methylphenyl)methyl]propane-1,3-diol
SMILESCc1cccc(CC(CO)CO)c1
InChIInChI=1S/C11H16O2/c1-9-3-2-4-10(5-9)6-11(7-12)8-13/h2-5,11-13H,6-8H2,1H3
InChIKeyDEQJPHPNMFHSON-UHFFFAOYSA-N
XLogP1.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-iodophenyl)methyl]-3-(3-methylphenyl)propan-1-ol
CID 66058853
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
2-[(3-chloro-4-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-ol
CID 103041983
5-ethoxy-2-[(3-methylphenyl)methyl]pentan-1-ol
CID 66058434
2-[(5-chloro-2-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-ol
CID 103051205
2-[(3-methylphenyl)methyl]-3-(oxan-4-yl)propan-1-ol
CID 66057601
2-[(2-chloro-5-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-ol
CID 102621201
2-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-ol
CID 66059065
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
2-(1-benzothiophen-3-ylmethyl)-3-(3-methylphenyl)propan-1-ol
CID 66060121
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
2,4-bis(3-methylphenyl)butane-1,3-diol
CID 67076649

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]propane-1,3-diol?
The IUPAC name of 2-[(3-methylphenyl)methyl]propane-1,3-diol (CID 79001620) is 2-[(3-methylphenyl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]propane-1,3-diol?
The canonical SMILES for 2-[(3-methylphenyl)methyl]propane-1,3-diol is Cc1cccc(CC(CO)CO)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]propane-1,3-diol?
The InChIKey is DEQJPHPNMFHSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9-3-2-4-10(5-9)6-11(7-12)8-13/h2-5,11-13H,6-8H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]propane-1,3-diol?
2-[(3-methylphenyl)methyl]propane-1,3-diol has a molecular weight of 180.25 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]propane-1,3-diol is sourced from PubChem (CID 79001620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).