N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane

C18H21Cl3N2O3 — CID 70528760

IUPACN,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane
SMILESCCOCC.CN(C)c1cc(-c2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11Cl3N2O2.C4H10O/c1-18(2)13-5-8(3-4-12(13)19(20)21)14-10(16)6-9(15)7-11(14)17;1-3-5-4-2/h3-7H,1-2H3;3-4H2,1-2H3
InChIKeySAJVAPWVEAHLRQ-UHFFFAOYSA-N
MW419.74 g/mol
LogP6.33
Rot. Bonds5

About N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane

N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane (PubChem CID 70528760) has the molecular formula C18H21Cl3N2O3 and a molecular weight of 419.74 g/mol. Its IUPAC name is N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane.

Molecular Properties

Compound NameN,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane
PubChem CID70528760
Molecular FormulaC18H21Cl3N2O3
Molecular Weight419.74 g/mol
Exact Mass418.06
IUPAC NameN,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane
SMILESCCOCC.CN(C)c1cc(-c2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11Cl3N2O2.C4H10O/c1-18(2)13-5-8(3-4-12(13)19(20)21)14-10(16)6-9(15)7-11(14)17;1-3-5-4-2/h3-7H,1-2H3;3-4H2,1-2H3
InChIKeySAJVAPWVEAHLRQ-UHFFFAOYSA-N
XLogP6.33
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane 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

N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline
CID 70528761
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde
CID 13235809
N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 78998973
3-chloro-2-(4-chlorophenoxy)-N,N-dimethyl-4-nitroaniline
CID 154125212
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
CID 21137771
ethyl 3-[acetyl-[(2,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54165743
ethyl 2-(5-chloro-2-nitro-N-propylanilino)acetate
CID 115472006
1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
CID 134621032
4-chloro-N-(4-chlorophenyl)-N-methyl-2-nitroaniline
CID 67905475

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane?
The IUPAC name of N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane (CID 70528760) is N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane.
What is the SMILES notation for N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane?
The canonical SMILES for N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane is CCOCC.CN(C)c1cc(-c2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane?
The InChIKey is SAJVAPWVEAHLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O2.C4H10O/c1-18(2)13-5-8(3-4-12(13)19(20)21)14-10(16)6-9(15)7-11(14)17;1-3-5-4-2/h3-7H,1-2H3;3-4H2,1-2H3.
What are the key properties of N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane?
N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane has a molecular weight of 419.74 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane is sourced from PubChem (CID 70528760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).