2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine

C13H12BrClN2 — CID 134512576

IUPAC2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine
SMILESCc1cc(Cl)cc(Nc2ccc(N)cc2Br)c1
InChIInChI=1S/C13H12BrClN2/c1-8-4-9(15)6-11(5-8)17-13-3-2-10(16)7-12(13)14/h2-7,17H,16H2,1H3
InChIKeyHTNIPHNFIOTIQC-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.74
Rot. Bonds2

About 2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine

2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine (PubChem CID 134512576) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine
PubChem CID134512576
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC Name2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine
SMILESCc1cc(Cl)cc(Nc2ccc(N)cc2Br)c1
InChIInChI=1S/C13H12BrClN2/c1-8-4-9(15)6-11(5-8)17-13-3-2-10(16)7-12(13)14/h2-7,17H,16H2,1H3
InChIKeyHTNIPHNFIOTIQC-UHFFFAOYSA-N
XLogP4.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 54.74
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

2-chloro-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 43148771
3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine
CID 81262109
4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
CID 29066963
3-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647073
2-bromo-1-N-(2-bromo-3-chlorophenyl)benzene-1,4-diamine
CID 103477453
2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
CID 64914992
1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107581784
3-N-(2-bromo-5-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112648174
3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine
CID 112647082
1-N-(4-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067195
5-amino-2-(3-chloro-5-fluoroanilino)benzenesulfonamide
CID 107363655
1-(4-amino-2-bromophenyl)-3-(4-methylphenyl)urea
CID 43551396

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine (CID 134512576) is 2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine is Cc1cc(Cl)cc(Nc2ccc(N)cc2Br)c1.
What is the InChIKey of 2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine?
The InChIKey is HTNIPHNFIOTIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2/c1-8-4-9(15)6-11(5-8)17-13-3-2-10(16)7-12(13)14/h2-7,17H,16H2,1H3.
What are the key properties of 2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine?
2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine has a molecular weight of 311.61 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 134512576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).