4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile

C11H14N2O3 — CID 171901094

IUPAC4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
SMILESCOc1ccc(N)cc1C(O)C(O)CC#N
InChIInChI=1S/C11H14N2O3/c1-16-10-3-2-7(13)6-8(10)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4,13H2,1H3
InChIKeyZYYHPNCGUKNPGM-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.59
Rot. Bonds4

About 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile

4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171901094) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
PubChem CID171901094
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
SMILESCOc1ccc(N)cc1C(O)C(O)CC#N
InChIInChI=1S/C11H14N2O3/c1-16-10-3-2-7(13)6-8(10)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4,13H2,1H3
InChIKeyZYYHPNCGUKNPGM-UHFFFAOYSA-N
XLogP0.59
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
CID 171901836
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
3-(1-aminopropan-2-yl)-4-methoxyaniline
CID 84657534
4-(4-amino-2-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899304
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile (CID 171901094) is 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile is COc1ccc(N)cc1C(O)C(O)CC#N.
What is the InChIKey of 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is ZYYHPNCGUKNPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-16-10-3-2-7(13)6-8(10)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4,13H2,1H3.
What are the key properties of 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile?
4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 222.24 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).