4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile

C12H14N2O2 — CID 169474216

IUPAC4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile
SMILESCNCC=Cc1cc(C#N)cc(OC)c1O
InChIInChI=1S/C12H14N2O2/c1-14-5-3-4-10-6-9(8-13)7-11(16-2)12(10)15/h3-4,6-7,14-15H,5H2,1-2H3
InChIKeyLEPHPQUGAGPMQG-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.51
Rot. Bonds4

About 4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile

4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile (PubChem CID 169474216) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile
PubChem CID169474216
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile
SMILESCNCC=Cc1cc(C#N)cc(OC)c1O
InChIInChI=1S/C12H14N2O2/c1-14-5-3-4-10-6-9(8-13)7-11(16-2)12(10)15/h3-4,6-7,14-15H,5H2,1-2H3
InChIKeyLEPHPQUGAGPMQG-UHFFFAOYSA-N
XLogP1.51
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169474143
3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile
CID 117294523
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
4-bromo-2-methoxy-6-(3-sulfanylprop-1-enyl)phenol
CID 169456438
3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile
CID 171258326
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
(E)-3-(5-cyano-2-formyl-3-methoxyphenyl)prop-2-enoic acid
CID 171014054
2-[(E)-3-aminoprop-1-enyl]-4-ethyl-6-methoxyphenol
CID 117295929
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
4-acetyl-3-formyl-5-methoxybenzonitrile
CID 171012843
ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117375278

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile?
The IUPAC name of 4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile (CID 169474216) is 4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile is CNCC=Cc1cc(C#N)cc(OC)c1O.
What is the InChIKey of 4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile?
The InChIKey is LEPHPQUGAGPMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14-5-3-4-10-6-9(8-13)7-11(16-2)12(10)15/h3-4,6-7,14-15H,5H2,1-2H3.
What are the key properties of 4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile?
4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzonitrile is sourced from PubChem (CID 169474216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).