3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

C17H16N2O2 — CID 54490093

IUPAC3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2ccc(N)cc2)cc1OC
InChIInChI=1S/C17H16N2O2/c1-20-16-8-5-13(11-17(16)21-2)15(9-10-18)12-3-6-14(19)7-4-12/h3-9,11H,19H2,1-2H3
InChIKeyXVCCQXKGRFYPPB-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.24
Rot. Bonds4

About 3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 54490093) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID54490093
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2ccc(N)cc2)cc1OC
InChIInChI=1S/C17H16N2O2/c1-20-16-8-5-13(11-17(16)21-2)15(9-10-18)12-3-6-14(19)7-4-12/h3-9,11H,19H2,1-2H3
InChIKeyXVCCQXKGRFYPPB-UHFFFAOYSA-N
XLogP3.24
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 69204300
(Z)-3-(3,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-enenitrile
CID 15908328
3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 69202478
3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 69205614
3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 54470630
3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)phenyl]prop-2-enenitrile
CID 70683081
(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 11558842
3-(3-ethoxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 69202696
(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 143199007
3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 54525996

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 54490093) is 3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(C(=CC#N)c2ccc(N)cc2)cc1OC.
What is the InChIKey of 3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is XVCCQXKGRFYPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-20-16-8-5-13(11-17(16)21-2)15(9-10-18)12-3-6-14(19)7-4-12/h3-9,11H,19H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 280.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 54490093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).