2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile

C18H19N3O4 — CID 9113305

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
SMILESCCOc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)cc1OC
InChIInChI=1S/C18H19N3O4/c1-4-25-17-8-5-13(9-18(17)24-3)12-20(2)16-7-6-15(21(22)23)10-14(16)11-19/h5-10H,4,12H2,1-3H3
InChIKeyKXGGDJBFBHMBHI-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.51
Rot. Bonds7

About 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile

2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile (PubChem CID 9113305) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
PubChem CID9113305
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
SMILESCCOc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)cc1OC
InChIInChI=1S/C18H19N3O4/c1-4-25-17-8-5-13(9-18(17)24-3)12-20(2)16-7-6-15(21(22)23)10-14(16)11-19/h5-10H,4,12H2,1-3H3
InChIKeyKXGGDJBFBHMBHI-UHFFFAOYSA-N
XLogP3.51
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile 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

2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
CID 9113301
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
CID 9182523
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
CID 9185653
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 133385731
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
(1R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8694692
4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 17409552
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
CID 9113148

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile (CID 9113305) is 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile is CCOc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)cc1OC.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile?
The InChIKey is KXGGDJBFBHMBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-4-25-17-8-5-13(9-18(17)24-3)12-20(2)16-7-6-15(21(22)23)10-14(16)11-19/h5-10H,4,12H2,1-3H3.
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile?
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile has a molecular weight of 341.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 9113305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).