3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine

C13H12Cl2N2 — CID 55147179

IUPAC3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2/c1-8-12(16)3-2-4-13(8)17-9-5-6-10(14)11(15)7-9/h2-7,17H,16H2,1H3
InChIKeyMKQXTPATTNQYRB-UHFFFAOYSA-N
MW267.16 g/mol
LogP4.63
Rot. Bonds2

About 3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine

3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine (PubChem CID 55147179) has the molecular formula C13H12Cl2N2 and a molecular weight of 267.16 g/mol. Its IUPAC name is 3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine
PubChem CID55147179
Molecular FormulaC13H12Cl2N2
Molecular Weight267.16 g/mol
Exact Mass266.04
IUPAC Name3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2/c1-8-12(16)3-2-4-13(8)17-9-5-6-10(14)11(15)7-9/h2-7,17H,16H2,1H3
InChIKeyMKQXTPATTNQYRB-UHFFFAOYSA-N
XLogP4.63
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 54.63
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

3-N-(3-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 63077124
3-N-(3-methoxyphenyl)-2-methylbenzene-1,3-diamine
CID 63077298
3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 55147951
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
CID 63076938
3-N-(3-fluoro-5-methylphenyl)-2-methylbenzene-1,3-diamine
CID 79048706
2-methyl-3-N-(4-propylphenyl)benzene-1,3-diamine
CID 63077971
1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448039
4-N-(3,4-dichlorophenyl)-1H-pyrazole-4,5-diamine
CID 114991830
N-(3,4-dichlorophenyl)-6-hydrazinylpyridin-2-amine
CID 80926061
4-N-(2,3-dichlorophenyl)benzene-1,2,4-triamine
CID 106750347
3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine
CID 63062068
2-[4-(3-amino-2-methylanilino)-N-(2-hydroxyethyl)anilino]ethanol
CID 69135951

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine (CID 55147179) is 3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine is Cc1c(N)cccc1Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine?
The InChIKey is MKQXTPATTNQYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2/c1-8-12(16)3-2-4-13(8)17-9-5-6-10(14)11(15)7-9/h2-7,17H,16H2,1H3.
What are the key properties of 3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine?
3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine has a molecular weight of 267.16 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 55147179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).