3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine

C13H13BrN2 — CID 112647051

IUPAC3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(Nc2ccc(Br)cc2)c1
InChIInChI=1S/C13H13BrN2/c1-9-6-11(15)8-13(7-9)16-12-4-2-10(14)3-5-12/h2-8,16H,15H2,1H3
InChIKeyRKNGAQXTJVXPPW-UHFFFAOYSA-N
MW277.17 g/mol
LogP4.08
Rot. Bonds2

About 3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine

3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine (PubChem CID 112647051) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
PubChem CID112647051
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(Nc2ccc(Br)cc2)c1
InChIInChI=1S/C13H13BrN2/c1-9-6-11(15)8-13(7-9)16-12-4-2-10(14)3-5-12/h2-8,16H,15H2,1H3
InChIKeyRKNGAQXTJVXPPW-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

3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine
CID 80721814
2-(3-amino-5-methylanilino)-4-bromobenzonitrile
CID 107797158
3-N-(2-bromo-5-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112648174
3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 107581916
5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
CID 112647670
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine
CID 115980643
1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine
CID 107581891
3-(3-amino-5-methylanilino)benzonitrile
CID 112647049
3-N-(2-fluoro-4-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647070
3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine
CID 107580896
3-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647073
4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 115980818

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine (CID 112647051) is 3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine is Cc1cc(N)cc(Nc2ccc(Br)cc2)c1.
What is the InChIKey of 3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine?
The InChIKey is RKNGAQXTJVXPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c1-9-6-11(15)8-13(7-9)16-12-4-2-10(14)3-5-12/h2-8,16H,15H2,1H3.
What are the key properties of 3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine?
3-N-(4-bromophenyl)-5-methylbenzene-1,3-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 3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 112647051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).