3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile

C15H13NO — CID 69444919

IUPAC3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
SMILESCc1cc(-c2cccc(C#N)c2)ccc1CO
InChIInChI=1S/C15H13NO/c1-11-7-14(5-6-15(11)10-17)13-4-2-3-12(8-13)9-16/h2-8,17H,10H2,1H3
InChIKeyBGRLAUPNIJJOPE-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.03
Rot. Bonds2

About 3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile

3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile (PubChem CID 69444919) has the molecular formula C15H13NO and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
PubChem CID69444919
Molecular FormulaC15H13NO
Molecular Weight223.27 g/mol
Exact Mass223.10
IUPAC Name3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
SMILESCc1cc(-c2cccc(C#N)c2)ccc1CO
InChIInChI=1S/C15H13NO/c1-11-7-14(5-6-15(11)10-17)13-4-2-3-12(8-13)9-16/h2-8,17H,10H2,1H3
InChIKeyBGRLAUPNIJJOPE-UHFFFAOYSA-N
XLogP3.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
3-[2-(hydroxymethyl)phenyl]benzonitrile
CID 1392149
3-(3-methyl-4-propan-2-ylphenyl)benzonitrile
CID 156559237
3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile
CID 66602796
4-[4-(bromomethyl)-3-methylphenyl]benzonitrile
CID 143812955
3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57081327
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740
(2-methyl-4-pyridin-4-ylphenyl)methanol
CID 146405714
1-[2-[[4-(3-cyanophenyl)-2-methylphenyl]methyl]-1,3-dihydrophenalen-2-yl]-2-methylguanidine
CID 118592256
3-(3-hydroxy-5-methylphenyl)benzonitrile
CID 53218798

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile?
The IUPAC name of 3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile (CID 69444919) is 3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile is Cc1cc(-c2cccc(C#N)c2)ccc1CO.
What is the InChIKey of 3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile?
The InChIKey is BGRLAUPNIJJOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-11-7-14(5-6-15(11)10-17)13-4-2-3-12(8-13)9-16/h2-8,17H,10H2,1H3.
What are the key properties of 3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile?
3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile has a molecular weight of 223.27 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile is sourced from PubChem (CID 69444919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).