2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline

C14H12Cl2N2O2 — CID 104725978

IUPAC2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
SMILESCc1cc(Cl)c(NCc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-9-6-12(16)13(7-11(9)15)17-8-10-4-2-3-5-14(10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyPWASXXNVGKIHFC-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.82
Rot. Bonds4

About 2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline

2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 104725978) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
PubChem CID104725978
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
SMILESCc1cc(Cl)c(NCc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-9-6-12(16)13(7-11(9)15)17-8-10-4-2-3-5-14(10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyPWASXXNVGKIHFC-UHFFFAOYSA-N
XLogP4.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.82
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

2,5-dichloro-N-[(2-fluorophenyl)methyl]-4-methylaniline
CID 104726385
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
4-methyl-N-[(2-nitrophenyl)methyl]pyridin-3-amine
CID 63329672
4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28596634
2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
CID 55032781
4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one
CID 47281920
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-[4-methyl-2-[(2-nitrophenyl)methylamino]phenyl]acetamide
CID 71981762
N-(3-chloro-4-methylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384920
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline (CID 104725978) is 2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline is Cc1cc(Cl)c(NCc2ccccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is PWASXXNVGKIHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-9-6-12(16)13(7-11(9)15)17-8-10-4-2-3-5-14(10)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline?
2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 311.17 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 104725978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).