2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile

C12H15NO — CID 55163673

IUPAC2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile
SMILESCc1ccc(CC(C#N)CO)cc1C
InChIInChI=1S/C12H15NO/c1-9-3-4-11(5-10(9)2)6-12(7-13)8-14/h3-5,12,14H,6,8H2,1-2H3
InChIKeyKOTCIQWDKJZXBQ-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.98
Rot. Bonds3

About 2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile

2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile (PubChem CID 55163673) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile
PubChem CID55163673
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile
SMILESCc1ccc(CC(C#N)CO)cc1C
InChIInChI=1S/C12H15NO/c1-9-3-4-11(5-10(9)2)6-12(7-13)8-14/h3-5,12,14H,6,8H2,1-2H3
InChIKeyKOTCIQWDKJZXBQ-UHFFFAOYSA-N
XLogP1.98
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile
CID 125180944
2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
CID 116931638
2-chloro-3-(3,4-dimethylphenyl)propanenitrile
CID 82054377
2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile
CID 82350295
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
2-(hydroxymethyl)-3-(2-methoxy-5-methylphenyl)propanenitrile
CID 63215318
2-amino-3-(4-hydroxy-3-methylphenyl)propanenitrile;ethane
CID 142227423
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
(2R)-2-(hydroxymethyl)-3-(5-methylthiophen-2-yl)propanenitrile
CID 97034997
4-(3,4-dimethylphenyl)butane-1,2-diol
CID 83927957
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile
CID 82350267

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile (CID 55163673) is 2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile is Cc1ccc(CC(C#N)CO)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile?
The InChIKey is KOTCIQWDKJZXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-3-4-11(5-10(9)2)6-12(7-13)8-14/h3-5,12,14H,6,8H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile?
2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile has a molecular weight of 189.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 55163673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).