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

C13H13BrN2 — CID 63333214

IUPAC2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(Nc2ccccc2N)cc1Br
InChIInChI=1S/C13H13BrN2/c1-9-6-7-10(8-11(9)14)16-13-5-3-2-4-12(13)15/h2-8,16H,15H2,1H3
InChIKeyRISHTSKVAGIHSI-UHFFFAOYSA-N
MW277.17 g/mol
LogP4.08
Rot. Bonds2

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

2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine (PubChem CID 63333214) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine
PubChem CID63333214
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(Nc2ccccc2N)cc1Br
InChIInChI=1S/C13H13BrN2/c1-9-6-7-10(8-11(9)14)16-13-5-3-2-4-12(13)15/h2-8,16H,15H2,1H3
InChIKeyRISHTSKVAGIHSI-UHFFFAOYSA-N
XLogP4.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 54.08
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-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 29067362
4-N-(2-bromophenyl)-2-methylbenzene-1,4-diamine
CID 43436298
4-(2-aminoanilino)-2-methylbenzenethiol
CID 174466890
2-(3-bromo-4-methylanilino)benzonitrile
CID 63512186
2-amino-3-(3-bromo-4-methylanilino)benzoic acid
CID 113332977
2-N-(3-bromo-5-methylphenyl)benzene-1,2-diamine
CID 107581799
2-N-[3-(2-aminoanilino)phenyl]benzene-1,2-diamine
CID 18522059
2-N-(2-bromo-5-methylphenyl)benzene-1,2-diamine
CID 82761133
2-N-(4-bromo-2-methylphenyl)benzene-1,2-diamine
CID 18404976
4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63406446
4-N-(3-bromo-4-methylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027243
methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate
CID 115935014

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine (CID 63333214) is 2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine is Cc1ccc(Nc2ccccc2N)cc1Br.
What is the InChIKey of 2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine?
The InChIKey is RISHTSKVAGIHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c1-9-6-7-10(8-11(9)14)16-13-5-3-2-4-12(13)15/h2-8,16H,15H2,1H3.
What are the key properties of 2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine?
2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine has a molecular weight of 277.17 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 63333214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).