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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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).