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

C14H11Cl3N2O2 — CID 104667866

IUPAC5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C14H11Cl3N2O2/c1-8-5-14(19(20)21)12(17)6-13(8)18-7-9-10(15)3-2-4-11(9)16/h2-6,18H,7H2,1H3
InChIKeyAPHAJHHEVINFDF-UHFFFAOYSA-N
MW345.61 g/mol
LogP5.48
Rot. Bonds4

About 5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline

5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline (PubChem CID 104667866) has the molecular formula C14H11Cl3N2O2 and a molecular weight of 345.61 g/mol. Its IUPAC name is 5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
PubChem CID104667866
Molecular FormulaC14H11Cl3N2O2
Molecular Weight345.61 g/mol
Exact Mass343.99
IUPAC Name5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C14H11Cl3N2O2/c1-8-5-14(19(20)21)12(17)6-13(8)18-7-9-10(15)3-2-4-11(9)16/h2-6,18H,7H2,1H3
InChIKeyAPHAJHHEVINFDF-UHFFFAOYSA-N
XLogP5.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.61
LogP ≤ 55.48
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

5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 104667898
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
CID 114556103
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
N-[(2-chloro-6-nitrophenyl)methyl]-3,4-dimethylaniline
CID 63746799
5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 113334569
2-bromo-N-[(2-chloro-6-nitrophenyl)methyl]-4-methylaniline
CID 63746450

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline (CID 104667866) is 5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NCc1c(Cl)cccc1Cl.
What is the InChIKey of 5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is APHAJHHEVINFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O2/c1-8-5-14(19(20)21)12(17)6-13(8)18-7-9-10(15)3-2-4-11(9)16/h2-6,18H,7H2,1H3.
What are the key properties of 5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline?
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 345.61 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 104667866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).