2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile

C13H17NO — CID 79136546

IUPAC2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H17NO/c1-4-11(8-14)13(15)12-6-5-9(2)10(3)7-12/h5-7,11,13,15H,4H2,1-3H3
InChIKeyUHZXSENQZZDETM-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.89
Rot. Bonds3

About 2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile

2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile (PubChem CID 79136546) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
PubChem CID79136546
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H17NO/c1-4-11(8-14)13(15)12-6-5-9(2)10(3)7-12/h5-7,11,13,15H,4H2,1-3H3
InChIKeyUHZXSENQZZDETM-UHFFFAOYSA-N
XLogP2.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[hydroxy-(4-methylphenyl)methyl]butanenitrile
CID 79136788
2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79137352
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79132214
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile
CID 115530025
2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
CID 79136882
2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
CID 62902246
2-(butan-2-ylamino)-1-(3,4-dimethylphenyl)propan-1-ol
CID 82312487
2-(3,4-dimethylphenyl)-2-methoxyacetonitrile
CID 66070290
1-(3,4-dimethylphenyl)-2-methoxypropan-1-ol
CID 79617741
2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
CID 116931638
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
4-(1-methoxypropyl)-1,2-dimethylbenzene
CID 54163976

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile?
The IUPAC name of 2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile (CID 79136546) is 2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile?
The canonical SMILES for 2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile is CCC(C#N)C(O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile?
The InChIKey is UHZXSENQZZDETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-11(8-14)13(15)12-6-5-9(2)10(3)7-12/h5-7,11,13,15H,4H2,1-3H3.
What are the key properties of 2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile?
2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile has a molecular weight of 203.28 g/mol, XLogP of 2.89, 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)-hydroxymethyl]butanenitrile is sourced from PubChem (CID 79136546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).