2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile

C13H17NO3 — CID 82350295

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile
SMILESCCOc1ccc(CC(C#N)CO)cc1OC
InChIInChI=1S/C13H17NO3/c1-3-17-12-5-4-10(7-13(12)16-2)6-11(8-14)9-15/h4-5,7,11,15H,3,6,9H2,1-2H3
InChIKeySRBYMGUNVKCUGE-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.77
Rot. Bonds6

About 2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile

2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile (PubChem CID 82350295) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile
PubChem CID82350295
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile
SMILESCCOc1ccc(CC(C#N)CO)cc1OC
InChIInChI=1S/C13H17NO3/c1-3-17-12-5-4-10(7-13(12)16-2)6-11(8-14)9-15/h4-5,7,11,15H,3,6,9H2,1-2H3
InChIKeySRBYMGUNVKCUGE-UHFFFAOYSA-N
XLogP1.77
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116931503
2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile
CID 55163673
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile
CID 82350267
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524
2-(hydroxymethyl)-3-(2-methoxy-5-methylphenyl)propanenitrile
CID 63215318
(2R)-4-(4-ethoxy-3-methoxyphenyl)butan-2-ol
CID 94920372
ethanol;1-ethoxy-4-ethyl-2-methoxybenzene;2-(2-methoxyphenoxy)ethanol
CID 145133787
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
CID 27282038
2-(4-ethyl-2-methoxyphenoxy)ethanol
CID 67567470
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile (CID 82350295) is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile is CCOc1ccc(CC(C#N)CO)cc1OC.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile?
The InChIKey is SRBYMGUNVKCUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-12-5-4-10(7-13(12)16-2)6-11(8-14)9-15/h4-5,7,11,15H,3,6,9H2,1-2H3.
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile?
2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile has a molecular weight of 235.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 82350295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).