(Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile

C15H20N2O2 — CID 102146061

IUPAC(Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile
SMILESCCCN/C(C)=C(\C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20N2O2/c1-5-8-17-11(2)13(10-16)12-6-7-14(18-3)15(9-12)19-4/h6-7,9,17H,5,8H2,1-4H3/b13-11+
InChIKeyCBEUDTGDFBEQCJ-ACCUITESSA-N
MW260.34 g/mol
LogP2.96
Rot. Bonds6

About (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile

(Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile (PubChem CID 102146061) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile
PubChem CID102146061
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile
SMILESCCCN/C(C)=C(\C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20N2O2/c1-5-8-17-11(2)13(10-16)12-6-7-14(18-3)15(9-12)19-4/h6-7,9,17H,5,8H2,1-4H3/b13-11+
InChIKeyCBEUDTGDFBEQCJ-ACCUITESSA-N
XLogP2.96
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile 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

Norverapamil
CID 104972
3,4-Dimethoxy-alpha-(3-(methylamino)propyl)-alpha-(1-methylethyl)benzeneacetonitrile
CID 93168
N-Methylhomoveratrylamine
CID 77039
3,4-Dimethoxybenzeneacetonitrile
CID 66727
(R)-Norverapamil
CID 15593907
alpha-(3-Aminopropyl)-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile
CID 161569
3,4-dimethoxy-N-methylphenethylamine hydrochloride
CID 197910
N-[3-(2-methoxy-4-methylphenoxy)propyl]-2-butanamine
CID 2935861
1-Cyano-N-(3,4-dimethoxyphenethyl)cyclohexylamine
CID 330435
3,4-Dimethoxybenzonitrile
CID 74842
2-Cyano-N-(2-(3,4-dimethoxy-phenyl)-ethyl)-acetamide
CID 302558
N-[3-(4-allyl-2-methoxyphenoxy)propyl]-N-cyclopentylamine
CID 1825700

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile (CID 102146061) is (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile is CCCN/C(C)=C(\C#N)c1ccc(OC)c(OC)c1.
What is the InChIKey of (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile?
The InChIKey is CBEUDTGDFBEQCJ-ACCUITESSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-5-8-17-11(2)13(10-16)12-6-7-14(18-3)15(9-12)19-4/h6-7,9,17H,5,8H2,1-4H3/b13-11+.
What are the key properties of (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile?
(Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile has a molecular weight of 260.34 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile is sourced from PubChem (CID 102146061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).