3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile

C13H17NO5 — CID 171901859

IUPAC3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
SMILESCOc1cc(C(O)C(O)CC#N)cc(OC)c1OC
InChIInChI=1S/C13H17NO5/c1-17-10-6-8(12(16)9(15)4-5-14)7-11(18-2)13(10)19-3/h6-7,9,12,15-16H,4H2,1-3H3
InChIKeyXCWDMZBUCKJYJH-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.02
Rot. Bonds6

About 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile

3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile (PubChem CID 171901859) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
PubChem CID171901859
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
SMILESCOc1cc(C(O)C(O)CC#N)cc(OC)c1OC
InChIInChI=1S/C13H17NO5/c1-17-10-6-8(12(16)9(15)4-5-14)7-11(18-2)13(10)19-3/h6-7,9,12,15-16H,4H2,1-3H3
InChIKeyXCWDMZBUCKJYJH-UHFFFAOYSA-N
XLogP1.02
TPSA91.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
CID 171259839
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
2-amino-1-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 75069436
3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile
CID 171901839
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901094
4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171900704
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile
CID 171900762

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile (CID 171901859) is 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile is COc1cc(C(O)C(O)CC#N)cc(OC)c1OC.
What is the InChIKey of 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile?
The InChIKey is XCWDMZBUCKJYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-17-10-6-8(12(16)9(15)4-5-14)7-11(18-2)13(10)19-3/h6-7,9,12,15-16H,4H2,1-3H3.
What are the key properties of 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile?
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile has a molecular weight of 267.28 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile is sourced from PubChem (CID 171901859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).