1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine

C14H15BrN2 — CID 107581891

IUPAC1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine
SMILESCc1cc(Br)cc(Nc2ccc(C)c(N)c2)c1
InChIInChI=1S/C14H15BrN2/c1-9-5-11(15)7-13(6-9)17-12-4-3-10(2)14(16)8-12/h3-8,17H,16H2,1-2H3
InChIKeyOXLCIDVUMGVNAW-UHFFFAOYSA-N
MW291.19 g/mol
LogP4.39
Rot. Bonds2

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

1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine (PubChem CID 107581891) has the molecular formula C14H15BrN2 and a molecular weight of 291.19 g/mol. Its IUPAC name is 1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine
PubChem CID107581891
Molecular FormulaC14H15BrN2
Molecular Weight291.19 g/mol
Exact Mass290.04
IUPAC Name1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine
SMILESCc1cc(Br)cc(Nc2ccc(C)c(N)c2)c1
InChIInChI=1S/C14H15BrN2/c1-9-5-11(15)7-13(6-9)17-12-4-3-10(2)14(16)8-12/h3-8,17H,16H2,1-2H3
InChIKeyOXLCIDVUMGVNAW-UHFFFAOYSA-N
XLogP4.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 54.39
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-bromo-5-methylphenyl)benzene-1,2-diamine
CID 107581799
4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine
CID 43436300
1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 55131320
1-N-(4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55130746
1-[2-amino-4-(3,5-dimethylanilino)phenyl]ethanone
CID 104528323
3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
CID 112647051
1-N-(5-bromo-2-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62912318
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619
1-N-(3,4-dimethoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62911783
4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile
CID 107583655
3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 107581916
4-N-(3-chloro-4-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43436245

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine (CID 107581891) is 1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine is Cc1cc(Br)cc(Nc2ccc(C)c(N)c2)c1.
What is the InChIKey of 1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine?
The InChIKey is OXLCIDVUMGVNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2/c1-9-5-11(15)7-13(6-9)17-12-4-3-10(2)14(16)8-12/h3-8,17H,16H2,1-2H3.
What are the key properties of 1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine?
1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine has a molecular weight of 291.19 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromo-5-methylphenyl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 107581891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).