3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline

C14H12Cl2N2O2 — CID 43462231

IUPAC3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-9-12(15)3-2-4-14(9)17-8-10-7-11(18(19)20)5-6-13(10)16/h2-7,17H,8H2,1H3
InChIKeyASXGPKZFRDEXRY-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.82
Rot. Bonds4

About 3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline

3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline (PubChem CID 43462231) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
PubChem CID43462231
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-9-12(15)3-2-4-14(9)17-8-10-7-11(18(19)20)5-6-13(10)16/h2-7,17H,8H2,1H3
InChIKeyASXGPKZFRDEXRY-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

N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
3-chloro-N-[(4-chloro-2-nitrophenyl)methyl]-2-methylaniline
CID 62102066
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 81146123
N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 62868027
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051
3-[(2-chloro-5-nitrophenyl)methylamino]phenol
CID 43462347
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
CID 43683133
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline (CID 43462231) is 3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline is Cc1c(Cl)cccc1NCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline?
The InChIKey is ASXGPKZFRDEXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-9-12(15)3-2-4-14(9)17-8-10-7-11(18(19)20)5-6-13(10)16/h2-7,17H,8H2,1H3.
What are the key properties of 3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline?
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline 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 3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline is sourced from PubChem (CID 43462231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).