3-(3-chloro-5-methylphenyl)-4-methylaniline

C14H14ClN — CID 168929522

IUPAC3-(3-chloro-5-methylphenyl)-4-methylaniline
SMILESCc1cc(Cl)cc(-c2cc(N)ccc2C)c1
InChIInChI=1S/C14H14ClN/c1-9-5-11(7-12(15)6-9)14-8-13(16)4-3-10(14)2/h3-8H,16H2,1-2H3
InChIKeyPPCFZEGXSUAHSH-UHFFFAOYSA-N
MW231.73 g/mol
LogP4.21
Rot. Bonds1

About 3-(3-chloro-5-methylphenyl)-4-methylaniline

3-(3-chloro-5-methylphenyl)-4-methylaniline (PubChem CID 168929522) has the molecular formula C14H14ClN and a molecular weight of 231.73 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-4-methylaniline.

Molecular Properties

Compound Name3-(3-chloro-5-methylphenyl)-4-methylaniline
PubChem CID168929522
Molecular FormulaC14H14ClN
Molecular Weight231.73 g/mol
Exact Mass231.08
IUPAC Name3-(3-chloro-5-methylphenyl)-4-methylaniline
SMILESCc1cc(Cl)cc(-c2cc(N)ccc2C)c1
InChIInChI=1S/C14H14ClN/c1-9-5-11(7-12(15)6-9)14-8-13(16)4-3-10(14)2/h3-8H,16H2,1-2H3
InChIKeyPPCFZEGXSUAHSH-UHFFFAOYSA-N
XLogP4.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 54.21
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-chloro-5-methylphenyl)-4-methylaniline?
The IUPAC name of 3-(3-chloro-5-methylphenyl)-4-methylaniline (CID 168929522) is 3-(3-chloro-5-methylphenyl)-4-methylaniline.
What is the SMILES notation for 3-(3-chloro-5-methylphenyl)-4-methylaniline?
The canonical SMILES for 3-(3-chloro-5-methylphenyl)-4-methylaniline is Cc1cc(Cl)cc(-c2cc(N)ccc2C)c1.
What is the InChIKey of 3-(3-chloro-5-methylphenyl)-4-methylaniline?
The InChIKey is PPCFZEGXSUAHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN/c1-9-5-11(7-12(15)6-9)14-8-13(16)4-3-10(14)2/h3-8H,16H2,1-2H3.
What are the key properties of 3-(3-chloro-5-methylphenyl)-4-methylaniline?
3-(3-chloro-5-methylphenyl)-4-methylaniline has a molecular weight of 231.73 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylphenyl)-4-methylaniline is sourced from PubChem (CID 168929522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).