2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile

C14H19NO3 — CID 79413244

IUPAC2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile
SMILESCCCC(C#N)C(O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C14H19NO3/c1-4-5-10(9-15)14(16)11-6-12(17-2)8-13(7-11)18-3/h6-8,10,14,16H,4-5H2,1-3H3
InChIKeyOTJKOTRAJBRDPI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.68
Rot. Bonds6

About 2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile

2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile (PubChem CID 79413244) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile
PubChem CID79413244
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile
SMILESCCCC(C#N)C(O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C14H19NO3/c1-4-5-10(9-15)14(16)11-6-12(17-2)8-13(7-11)18-3/h6-8,10,14,16H,4-5H2,1-3H3
InChIKeyOTJKOTRAJBRDPI-UHFFFAOYSA-N
XLogP2.68
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79412082
(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
CID 94842584
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160851
3-methoxy-5-pentan-2-ylbenzonitrile
CID 22134597
1-(3,5-dimethoxyphenyl)-3-ethylpentane-1,2-diol
CID 103459693
(3S)-3-hydroxy-2-propylhexanenitrile
CID 176920962
1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457152
4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
CID 171892304
1-(3,5-dimethoxyphenyl)propan-1-ol
CID 42957590
3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
CID 79412547

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile (CID 79413244) is 2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile is CCCC(C#N)C(O)c1cc(OC)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile?
The InChIKey is OTJKOTRAJBRDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-5-10(9-15)14(16)11-6-12(17-2)8-13(7-11)18-3/h6-8,10,14,16H,4-5H2,1-3H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile?
2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile has a molecular weight of 249.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile is sourced from PubChem (CID 79413244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).