3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile

C18H18N2O3 — CID 69202478

IUPAC3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)cc(C(=CC#N)c2ccc(N)c(OC)c2)c1
InChIInChI=1S/C18H18N2O3/c1-21-14-8-13(9-15(11-14)22-2)16(6-7-19)12-4-5-17(20)18(10-12)23-3/h4-6,8-11H,20H2,1-3H3
InChIKeyBKTFBOGUJZVOSF-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.25
Rot. Bonds5

About 3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile

3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 69202478) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID69202478
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)cc(C(=CC#N)c2ccc(N)c(OC)c2)c1
InChIInChI=1S/C18H18N2O3/c1-21-14-8-13(9-15(11-14)22-2)16(6-7-19)12-4-5-17(20)18(10-12)23-3/h4-6,8-11H,20H2,1-3H3
InChIKeyBKTFBOGUJZVOSF-UHFFFAOYSA-N
XLogP3.25
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 54490093
(Z)-3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 69204300
(E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 10246618
3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene
CID 58607138
(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile
CID 143199000
1-[(E)-1-(3,4-dimethoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
CID 69202625
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane
CID 143198999
(Z)-3-(3,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-enenitrile
CID 15908328
tert-butyl N-(2-aminoacetyl)-N-[5-[(Z)-2-cyano-1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]carbamate
CID 69202427

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile (CID 69202478) is 3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile is COc1cc(OC)cc(C(=CC#N)c2ccc(N)c(OC)c2)c1.
What is the InChIKey of 3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is BKTFBOGUJZVOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-21-14-8-13(9-15(11-14)22-2)16(6-7-19)12-4-5-17(20)18(10-12)23-3/h4-6,8-11H,20H2,1-3H3.
What are the key properties of 3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 310.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 69202478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).