2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline

C16H17ClN2O2 — CID 43686195

IUPAC2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])cc2Cl)cc1C
InChIInChI=1S/C16H17ClN2O2/c1-10-4-5-13(8-11(10)2)12(3)18-16-7-6-14(19(20)21)9-15(16)17/h4-9,12,18H,1-3H3
InChIKeyPYXAGPIAIZCQHB-UHFFFAOYSA-N
MW304.78 g/mol
LogP5.04
Rot. Bonds4

About 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline

2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline (PubChem CID 43686195) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
PubChem CID43686195
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])cc2Cl)cc1C
InChIInChI=1S/C16H17ClN2O2/c1-10-4-5-13(8-11(10)2)12(3)18-16-7-6-14(19(20)21)9-15(16)17/h4-9,12,18H,1-3H3
InChIKeyPYXAGPIAIZCQHB-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'}

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Related Compounds

2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline
CID 43733695
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
3-chloro-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 107807208
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
CID 43719950
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline (CID 43686195) is 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline is Cc1ccc(C(C)Nc2ccc([N+](=O)[O-])cc2Cl)cc1C.
What is the InChIKey of 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline?
The InChIKey is PYXAGPIAIZCQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-4-5-13(8-11(10)2)12(3)18-16-7-6-14(19(20)21)9-15(16)17/h4-9,12,18H,1-3H3.
What are the key properties of 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline?
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-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 2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline is sourced from PubChem (CID 43686195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).