N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline

C15H14Cl2N2O2 — CID 115551329

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2O2/c1-10-3-2-4-14(19(20)21)15(10)18-8-7-11-5-6-12(16)9-13(11)17/h2-6,9,18H,7-8H2,1H3
InChIKeyPTLMXSRSLRRFNV-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.86
Rot. Bonds5

About N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline

N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline (PubChem CID 115551329) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.19 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline
PubChem CID115551329
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.19 g/mol
Exact Mass324.04
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2O2/c1-10-3-2-4-14(19(20)21)15(10)18-8-7-11-5-6-12(16)9-13(11)17/h2-6,9,18H,7-8H2,1H3
InChIKeyPTLMXSRSLRRFNV-UHFFFAOYSA-N
XLogP4.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 63536591
N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine
CID 103079659
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 29033812
N-[2-(2,4-dichlorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 2557905
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
CID 55032781
2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
CID 107349267

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline (CID 115551329) is N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline?
The InChIKey is PTLMXSRSLRRFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c1-10-3-2-4-14(19(20)21)15(10)18-8-7-11-5-6-12(16)9-13(11)17/h2-6,9,18H,7-8H2,1H3.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline?
N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline has a molecular weight of 325.19 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline is sourced from PubChem (CID 115551329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).