3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile

C18H19ClN4O2 — CID 55754136

IUPAC3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile
SMILESCc1c(NCC(c2ccccc2Cl)N(C)C)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN4O2/c1-12-16(8-13(10-20)9-17(12)23(24)25)21-11-18(22(2)3)14-6-4-5-7-15(14)19/h4-9,18,21H,11H2,1-3H3
InChIKeyMSYKFZKZHRMJLT-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.14
Rot. Bonds6

About 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile

3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile (PubChem CID 55754136) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile
PubChem CID55754136
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile
SMILESCc1c(NCC(c2ccccc2Cl)N(C)C)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN4O2/c1-12-16(8-13(10-20)9-17(12)23(24)25)21-11-18(22(2)3)14-6-4-5-7-15(14)19/h4-9,18,21H,11H2,1-3H3
InChIKeyMSYKFZKZHRMJLT-UHFFFAOYSA-N
XLogP4.14
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-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

4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
1-(2-chlorophenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 42909539
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 42927019
1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine
CID 42909444
2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile
CID 96997803
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 55511699
3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile
CID 47044501
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile?
The IUPAC name of 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile (CID 55754136) is 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile is Cc1c(NCC(c2ccccc2Cl)N(C)C)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile?
The InChIKey is MSYKFZKZHRMJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-12-16(8-13(10-20)9-17(12)23(24)25)21-11-18(22(2)3)14-6-4-5-7-15(14)19/h4-9,18,21H,11H2,1-3H3.
What are the key properties of 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile?
3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile has a molecular weight of 358.83 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile is sourced from PubChem (CID 55754136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).