3-(3,4-dichlorophenyl)-5-methylaniline

C13H11Cl2N — CID 107579512

IUPAC3-(3,4-dichlorophenyl)-5-methylaniline
SMILESCc1cc(N)cc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H11Cl2N/c1-8-4-10(6-11(16)5-8)9-2-3-12(14)13(15)7-9/h2-7H,16H2,1H3
InChIKeyQKOULBZLMYJHTG-UHFFFAOYSA-N
MW252.14 g/mol
LogP4.55
Rot. Bonds1

About 3-(3,4-dichlorophenyl)-5-methylaniline

3-(3,4-dichlorophenyl)-5-methylaniline (PubChem CID 107579512) has the molecular formula C13H11Cl2N and a molecular weight of 252.14 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-methylaniline.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-methylaniline
PubChem CID107579512
Molecular FormulaC13H11Cl2N
Molecular Weight252.14 g/mol
Exact Mass251.03
IUPAC Name3-(3,4-dichlorophenyl)-5-methylaniline
SMILESCc1cc(N)cc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H11Cl2N/c1-8-4-10(6-11(16)5-8)9-2-3-12(14)13(15)7-9/h2-7H,16H2,1H3
InChIKeyQKOULBZLMYJHTG-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-methylaniline?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-methylaniline (CID 107579512) is 3-(3,4-dichlorophenyl)-5-methylaniline.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-methylaniline?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-methylaniline is Cc1cc(N)cc(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-methylaniline?
The InChIKey is QKOULBZLMYJHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N/c1-8-4-10(6-11(16)5-8)9-2-3-12(14)13(15)7-9/h2-7H,16H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-5-methylaniline?
3-(3,4-dichlorophenyl)-5-methylaniline has a molecular weight of 252.14 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-methylaniline is sourced from PubChem (CID 107579512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).