4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine

C13H13BrN2 — CID 43436300

IUPAC4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(Nc2cccc(Br)c2)ccc1N
InChIInChI=1S/C13H13BrN2/c1-9-7-12(5-6-13(9)15)16-11-4-2-3-10(14)8-11/h2-8,16H,15H2,1H3
InChIKeyVLMUFSCLFRCZDM-UHFFFAOYSA-N
MW277.17 g/mol
LogP4.08
Rot. Bonds2

About 4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine

4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine (PubChem CID 43436300) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine
PubChem CID43436300
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(Nc2cccc(Br)c2)ccc1N
InChIInChI=1S/C13H13BrN2/c1-9-7-12(5-6-13(9)15)16-11-4-2-3-10(14)8-11/h2-8,16H,15H2,1H3
InChIKeyVLMUFSCLFRCZDM-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

4-N-(3-bromophenyl)benzene-1,2,4-triamine
CID 106750334
3-bromo-N-phenylaniline
CID 14958606
4-N-(2-bromophenyl)-2-methylbenzene-1,4-diamine
CID 43436298
2-methyl-4-N-[3-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 43436320
4-N-(3-chloro-4-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43436245
4-N-(4-tert-butylphenyl)-2-methylbenzene-1,4-diamine
CID 43436257
1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine
CID 107581891
azane;4-bromo-2-methylaniline
CID 175038668
4-N-(4-ethylphenyl)-2-methylbenzene-1,4-diamine
CID 43436308
2-methyl-4-N-(4-methylsulfanylphenyl)benzene-1,4-diamine
CID 43436265
4-N-(4-methoxyphenyl)-2-methylbenzene-1,4-diamine
CID 43436240
5-N-(3-bromophenyl)pyridine-3,5-diamine
CID 104532361

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine (CID 43436300) is 4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine is Cc1cc(Nc2cccc(Br)c2)ccc1N.
What is the InChIKey of 4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine?
The InChIKey is VLMUFSCLFRCZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c1-9-7-12(5-6-13(9)15)16-11-4-2-3-10(14)8-11/h2-8,16H,15H2,1H3.
What are the key properties of 4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine?
4-N-(3-bromophenyl)-2-methylbenzene-1,4-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 4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 43436300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).