2-chloro-4-N,5-dimethylbenzene-1,4-diamine

C8H11ClN2 — CID 79006794

IUPAC2-chloro-4-N,5-dimethylbenzene-1,4-diamine
SMILESCNc1cc(Cl)c(N)cc1C
InChIInChI=1S/C8H11ClN2/c1-5-3-7(10)6(9)4-8(5)11-2/h3-4,11H,10H2,1-2H3
InChIKeyMIKXGVLROOSSTO-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.27
Rot. Bonds1

About 2-chloro-4-N,5-dimethylbenzene-1,4-diamine

2-chloro-4-N,5-dimethylbenzene-1,4-diamine (PubChem CID 79006794) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 2-chloro-4-N,5-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N,5-dimethylbenzene-1,4-diamine
PubChem CID79006794
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name2-chloro-4-N,5-dimethylbenzene-1,4-diamine
SMILESCNc1cc(Cl)c(N)cc1C
InChIInChI=1S/C8H11ClN2/c1-5-3-7(10)6(9)4-8(5)11-2/h3-4,11H,10H2,1-2H3
InChIKeyMIKXGVLROOSSTO-UHFFFAOYSA-N
XLogP2.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N,2,4-trimethylaniline;ethane
CID 145268863
1-amino-2-chloro-5-methyl-4-(sulfamoylamino)benzene
CID 114958746
2-chloro-4,5-dimethylaniline
CID 53416768
4-chloro-N,2,5-trimethylaniline
CID 82550905
2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524
2-chloro-4-N-(2,6-dichloro-4-fluorophenyl)-5-methylbenzene-1,4-diamine
CID 83076284
2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
CID 115554438
4-N-(5-bromo-2-methylphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554624
2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine
CID 115554822
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
2-chloro-5-methyl-4-N-(4-methylcyclohexyl)benzene-1,4-diamine
CID 113334150
2-chloro-5-methyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,4-diamine
CID 115555097

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N,5-dimethylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N,5-dimethylbenzene-1,4-diamine (CID 79006794) is 2-chloro-4-N,5-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N,5-dimethylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N,5-dimethylbenzene-1,4-diamine is CNc1cc(Cl)c(N)cc1C.
What is the InChIKey of 2-chloro-4-N,5-dimethylbenzene-1,4-diamine?
The InChIKey is MIKXGVLROOSSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c1-5-3-7(10)6(9)4-8(5)11-2/h3-4,11H,10H2,1-2H3.
What are the key properties of 2-chloro-4-N,5-dimethylbenzene-1,4-diamine?
2-chloro-4-N,5-dimethylbenzene-1,4-diamine has a molecular weight of 170.64 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N,5-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 79006794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).