3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile

C13H16N2O — CID 169484508

IUPAC3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile
SMILESCCN(CC)c1ccc(C=CC#N)c(O)c1
InChIInChI=1S/C13H16N2O/c1-3-15(4-2)12-8-7-11(6-5-9-14)13(16)10-12/h5-8,10,16H,3-4H2,1-2H3
InChIKeyAPZSKZAYBBPDTN-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.78
Rot. Bonds4

About 3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile

3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile (PubChem CID 169484508) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile
PubChem CID169484508
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile
SMILESCCN(CC)c1ccc(C=CC#N)c(O)c1
InChIInChI=1S/C13H16N2O/c1-3-15(4-2)12-8-7-11(6-5-9-14)13(16)10-12/h5-8,10,16H,3-4H2,1-2H3
InChIKeyAPZSKZAYBBPDTN-UHFFFAOYSA-N
XLogP2.78
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-(diethylamino)-2-hydroxybenzaldehyde;hydrazine;hydrate
CID 159168735
2-cyano-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 2315436
[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate
CID 135556431
2-[(E)-2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carbonitrile
CID 118369339
5-(diethylamino)-2-(phenyliminomethyl)phenol
CID 641174
5-(diethylamino)-2-[2-(dimethylamino)ethyliminomethyl]phenol
CID 136879981
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135710875
5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol
CID 137309899
5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
CID 155164284
5-(diethylamino)-2-[(2,4,6-trimethylphenyl)iminomethyl]phenol
CID 830890
5-(diethylamino)-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenol
CID 135621779
5-(diethylamino)-2-[[(4-methylphenyl)hydrazinylidene]methyl]phenol
CID 4646676

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile (CID 169484508) is 3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile is CCN(CC)c1ccc(C=CC#N)c(O)c1.
What is the InChIKey of 3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile?
The InChIKey is APZSKZAYBBPDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-15(4-2)12-8-7-11(6-5-9-14)13(16)10-12/h5-8,10,16H,3-4H2,1-2H3.
What are the key properties of 3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile?
3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile has a molecular weight of 216.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 169484508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).