2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile

C12H15NO — CID 54144613

IUPAC2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
SMILESCc1cc(CO)cc(C(C)(C)C#N)c1
InChIInChI=1S/C12H15NO/c1-9-4-10(7-14)6-11(5-9)12(2,3)8-13/h4-6,14H,7H2,1-3H3
InChIKeyODLVQMZODWFIMZ-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.29
Rot. Bonds2

About 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile

2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile (PubChem CID 54144613) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
PubChem CID54144613
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
SMILESCc1cc(CO)cc(C(C)(C)C#N)c1
InChIInChI=1S/C12H15NO/c1-9-4-10(7-14)6-11(5-9)12(2,3)8-13/h4-6,14H,7H2,1-3H3
InChIKeyODLVQMZODWFIMZ-UHFFFAOYSA-N
XLogP2.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 65379308
3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
CID 158005309
2-[3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 129085399
2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile
CID 123133827
CID 172764303
CID 172764303
2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
CID 162341384
3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
CID 69276641
1-(3,5-ditert-butylphenyl)-N-methylmethanamine;1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 159168740
2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
CID 175009338
acetylene;(Z)-3-[3-[[3,5-bis(1,1-difluoroethyl)phenyl]methyl]-5-methylphenyl]-2-methylbut-2-enenitrile;propane
CID 144777179
N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide
CID 143539232

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile (CID 54144613) is 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile is Cc1cc(CO)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile?
The InChIKey is ODLVQMZODWFIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-4-10(7-14)6-11(5-9)12(2,3)8-13/h4-6,14H,7H2,1-3H3.
What are the key properties of 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile?
2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 54144613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).