4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile

C18H20N4O3 — CID 16960046

IUPAC4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
SMILESCOc1ccc(C(CNc2ccc(C#N)cc2[N+](=O)[O-])N(C)C)cc1
InChIInChI=1S/C18H20N4O3/c1-21(2)18(14-5-7-15(25-3)8-6-14)12-20-16-9-4-13(11-19)10-17(16)22(23)24/h4-10,18,20H,12H2,1-3H3
InChIKeyJYLZWJVHFRBZLO-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.19
Rot. Bonds7

About 4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile

4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile (PubChem CID 16960046) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
PubChem CID16960046
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
SMILESCOc1ccc(C(CNc2ccc(C#N)cc2[N+](=O)[O-])N(C)C)cc1
InChIInChI=1S/C18H20N4O3/c1-21(2)18(14-5-7-15(25-3)8-6-14)12-20-16-9-4-13(11-19)10-17(16)22(23)24/h4-10,18,20H,12H2,1-3H3
InChIKeyJYLZWJVHFRBZLO-UHFFFAOYSA-N
XLogP3.19
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
CID 31664197
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 9107766
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
CID 133274731
(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 41080539
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile (CID 16960046) is 4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile is COc1ccc(C(CNc2ccc(C#N)cc2[N+](=O)[O-])N(C)C)cc1.
What is the InChIKey of 4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile?
The InChIKey is JYLZWJVHFRBZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-21(2)18(14-5-7-15(25-3)8-6-14)12-20-16-9-4-13(11-19)10-17(16)22(23)24/h4-10,18,20H,12H2,1-3H3.
What are the key properties of 4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile?
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile has a molecular weight of 340.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 16960046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).