N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline

C15H14Cl2N2O2 — CID 63536591

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14Cl2N2O2/c1-10-2-5-13(9-15(10)19(20)21)18-7-6-11-3-4-12(16)8-14(11)17/h2-5,8-9,18H,6-7H2,1H3
InChIKeyBPONNNHIBHSYAQ-UHFFFAOYSA-N
MW325.20 g/mol
LogP4.86
Rot. Bonds5

About N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline

N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline (PubChem CID 63536591) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.20 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline
PubChem CID63536591
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14Cl2N2O2/c1-10-2-5-13(9-15(10)19(20)21)18-7-6-11-3-4-12(16)8-14(11)17/h2-5,8-9,18H,6-7H2,1H3
InChIKeyBPONNNHIBHSYAQ-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 ≤ 500325.20
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]-2-methyl-6-nitroaniline
CID 115551329
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
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
4-methyl-3-nitro-N-pent-3-ynylaniline
CID 116644459
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883
N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 62911771
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
4-[2-(2,4-dichlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 115367084
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline (CID 63536591) is N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline is Cc1ccc(NCCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline?
The InChIKey is BPONNNHIBHSYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c1-10-2-5-13(9-15(10)19(20)21)18-7-6-11-3-4-12(16)8-14(11)17/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline?
N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline has a molecular weight of 325.20 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]-4-methyl-3-nitroaniline is sourced from PubChem (CID 63536591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).