2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile

C12H15NO3 — CID 82350267

IUPAC2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile
SMILESCOc1ccc(OC)c(CC(C#N)CO)c1
InChIInChI=1S/C12H15NO3/c1-15-11-3-4-12(16-2)10(6-11)5-9(7-13)8-14/h3-4,6,9,14H,5,8H2,1-2H3
InChIKeyXZHMAQDBKKZPHD-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.38
Rot. Bonds5

About 2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile

2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile (PubChem CID 82350267) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile
PubChem CID82350267
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile
SMILESCOc1ccc(OC)c(CC(C#N)CO)c1
InChIInChI=1S/C12H15NO3/c1-15-11-3-4-12(16-2)10(6-11)5-9(7-13)8-14/h3-4,6,9,14H,5,8H2,1-2H3
InChIKeyXZHMAQDBKKZPHD-UHFFFAOYSA-N
XLogP1.38
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-3-(2-methoxy-5-methylphenyl)propanenitrile
CID 63215318
2-[(2,5-dimethoxyphenyl)methyl]butan-1-ol
CID 116930738
2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile
CID 116931504
3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol
CID 83938199
2-(2,2-diethoxyethyl)-1,4-dimethoxybenzene
CID 146004697
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile
CID 82141867
1-(2,5-dimethoxyphenyl)-4-methylpentan-2-amine
CID 62755079
2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254449
2-[(2,5-dimethoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137582
(E)-4-(2,5-dimethoxyphenyl)but-2-en-1-ol
CID 135008625
1-(2,5-dimethoxyphenyl)pentan-2-amine
CID 82255255
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile (CID 82350267) is 2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile is COc1ccc(OC)c(CC(C#N)CO)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile?
The InChIKey is XZHMAQDBKKZPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-11-3-4-12(16-2)10(6-11)5-9(7-13)8-14/h3-4,6,9,14H,5,8H2,1-2H3.
What are the key properties of 2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile?
2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile has a molecular weight of 221.26 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 82350267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).