2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline

C14H13BrClNO2 — CID 103523654

IUPAC2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline
SMILESCOc1ccc(-c2cc(Cl)ccc2N)c(OC)c1Br
InChIInChI=1S/C14H13BrClNO2/c1-18-12-6-4-9(14(19-2)13(12)15)10-7-8(16)3-5-11(10)17/h3-7H,17H2,1-2H3
InChIKeySMHRWKWCZGRADK-UHFFFAOYSA-N
MW342.62 g/mol
LogP4.37
Rot. Bonds3

About 2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline

2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline (PubChem CID 103523654) has the molecular formula C14H13BrClNO2 and a molecular weight of 342.62 g/mol. Its IUPAC name is 2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline
PubChem CID103523654
Molecular FormulaC14H13BrClNO2
Molecular Weight342.62 g/mol
Exact Mass340.98
IUPAC Name2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline
SMILESCOc1ccc(-c2cc(Cl)ccc2N)c(OC)c1Br
InChIInChI=1S/C14H13BrClNO2/c1-18-12-6-4-9(14(19-2)13(12)15)10-7-8(16)3-5-11(10)17/h3-7H,17H2,1-2H3
InChIKeySMHRWKWCZGRADK-UHFFFAOYSA-N
XLogP4.37
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,4-dimethoxyphenyl)-5-fluoroaniline
CID 107626993
4-(3-bromo-2,4-dimethoxyphenyl)-6-methylpyrimidin-2-amine
CID 103524072
[3-(3-bromo-2,4-dimethoxyphenyl)-4-fluorophenyl]methanamine
CID 103523744
2-(2,3,4-trimethoxyphenyl)benzene-1,4-diamine
CID 18371878
5-(3-bromo-2,4-dimethoxyphenyl)-6-methylpyridin-2-amine
CID 103523655
5-chloro-2-(2,3-dimethoxyphenyl)aniline
CID 82794309
6-(3-bromo-2,4-dimethoxyphenyl)-2-methylpyrimidin-4-amine
CID 103524051
4-(2,4-dichlorophenyl)-2-methoxyaniline
CID 164513719
2-(5-chloro-2-methoxyphenyl)-5-methylaniline
CID 82767066
[3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine
CID 103523742
4-(3-bromo-2,4-dimethoxyphenyl)-6-methoxy-1,3,5-triazin-2-amine
CID 103524033
5-chloro-2-methoxyaniline;hydron;chloride
CID 164511506

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline?
The IUPAC name of 2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline (CID 103523654) is 2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline.
What is the SMILES notation for 2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline?
The canonical SMILES for 2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline is COc1ccc(-c2cc(Cl)ccc2N)c(OC)c1Br.
What is the InChIKey of 2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline?
The InChIKey is SMHRWKWCZGRADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2/c1-18-12-6-4-9(14(19-2)13(12)15)10-7-8(16)3-5-11(10)17/h3-7H,17H2,1-2H3.
What are the key properties of 2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline?
2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline has a molecular weight of 342.62 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,4-dimethoxyphenyl)-4-chloroaniline is sourced from PubChem (CID 103523654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).