4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline

C16H17ClN2O2 — CID 43217989

IUPAC4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
SMILESCc1ccc(C)c(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN2O2/c1-10-4-5-11(2)14(8-10)12(3)18-15-7-6-13(17)9-16(15)19(20)21/h4-9,12,18H,1-3H3
InChIKeyDJSFFYPPQZYHRV-UHFFFAOYSA-N
MW304.78 g/mol
LogP5.04
Rot. Bonds4

About 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline

4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline (PubChem CID 43217989) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
PubChem CID43217989
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
SMILESCc1ccc(C)c(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN2O2/c1-10-4-5-11(2)14(8-10)12(3)18-15-7-6-13(17)9-16(15)19(20)21/h4-9,12,18H,1-3H3
InChIKeyDJSFFYPPQZYHRV-UHFFFAOYSA-N
XLogP5.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.78
LogP ≤ 55.04
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'}

Analyze 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline 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-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
CID 115912334
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
CID 43686129
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
4-chloro-2-N-[1-(2,5-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43741051
4-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-nitroaniline
CID 43686290
4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 63091422
N-[1-(2,5-dimethylphenyl)ethyl]-2-fluoro-4-methylaniline
CID 43114183
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline (CID 43217989) is 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline is Cc1ccc(C)c(C(C)Nc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline?
The InChIKey is DJSFFYPPQZYHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-4-5-11(2)14(8-10)12(3)18-15-7-6-13(17)9-16(15)19(20)21/h4-9,12,18H,1-3H3.
What are the key properties of 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline?
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline has a molecular weight of 304.78 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43217989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).