2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile

C19H23N3 — CID 72556205

IUPAC2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)c1ccc(C2CCC(CC#N)CC2)cc1
InChIInChI=1S/C19H23N3/c1-22(2)14-19(13-21)18-9-7-17(8-10-18)16-5-3-15(4-6-16)11-12-20/h7-10,14-16H,3-6,11H2,1-2H3
InChIKeyOPXWVRIVTTWZNF-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.30
Rot. Bonds4

About 2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile

2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile (PubChem CID 72556205) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile
PubChem CID72556205
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)C=C(C#N)c1ccc(C2CCC(CC#N)CC2)cc1
InChIInChI=1S/C19H23N3/c1-22(2)14-19(13-21)18-9-7-17(8-10-18)16-5-3-15(4-6-16)11-12-20/h7-10,14-16H,3-6,11H2,1-2H3
InChIKeyOPXWVRIVTTWZNF-UHFFFAOYSA-N
XLogP4.30
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid
CID 69004624
(2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile
CID 143277147
(Z)-3-(6-methyl-3-pyridinyl)-2-(4-piperidin-4-ylphenyl)prop-2-enenitrile
CID 147531404
2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile
CID 159753870
2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile
CID 56671786
1-(4-propylcyclohexyl)-4-(1,3,3,3-tetrafluoroprop-1-enyl)benzene
CID 123420497
(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
CID 67642976
4-[4-(3-fluoroprop-2-enyl)cyclohexyl]benzonitrile
CID 54020861
4-[4-(ethenoxymethyl)cyclohexyl]benzonitrile
CID 18651101
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile (CID 72556205) is 2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile is CN(C)C=C(C#N)c1ccc(C2CCC(CC#N)CC2)cc1.
What is the InChIKey of 2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is OPXWVRIVTTWZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3/c1-22(2)14-19(13-21)18-9-7-17(8-10-18)16-5-3-15(4-6-16)11-12-20/h7-10,14-16H,3-6,11H2,1-2H3.
What are the key properties of 2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile?
2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 293.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 72556205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).