4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile

C17H17N3O4 — CID 78795191

IUPAC4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
SMILESCOc1ccc(OCCN(C)c2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4/c1-19(9-10-24-15-6-4-14(23-2)5-7-15)16-8-3-13(12-18)11-17(16)20(21)22/h3-8,11H,9-10H2,1-2H3
InChIKeyOJZMEWJOGCSFON-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.99
Rot. Bonds7

About 4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile

4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile (PubChem CID 78795191) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
PubChem CID78795191
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
SMILESCOc1ccc(OCCN(C)c2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4/c1-19(9-10-24-15-6-4-14(23-2)5-7-15)16-8-3-13(12-18)11-17(16)20(21)22/h3-8,11H,9-10H2,1-2H3
InChIKeyOJZMEWJOGCSFON-UHFFFAOYSA-N
XLogP2.99
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
CID 9113148
1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
CID 9183786
N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide
CID 154783912
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046
N-(2-methoxyethyl)-N,4-dimethyl-2-nitroaniline
CID 143918275
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile (CID 78795191) is 4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile is COc1ccc(OCCN(C)c2ccc(C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile?
The InChIKey is OJZMEWJOGCSFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-19(9-10-24-15-6-4-14(23-2)5-7-15)16-8-3-13(12-18)11-17(16)20(21)22/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile?
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile has a molecular weight of 327.34 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 78795191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).