4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine

C16H16BrN3 — CID 115125393

IUPAC4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine
SMILESCc1[nH]c2ccccc2c1N(C)c1ccc(Br)cc1N
InChIInChI=1S/C16H16BrN3/c1-10-16(12-5-3-4-6-14(12)19-10)20(2)15-8-7-11(17)9-13(15)18/h3-9,19H,18H2,1-2H3
InChIKeyADYHQHVNOQECRS-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.59
Rot. Bonds2

About 4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine

4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine (PubChem CID 115125393) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine
PubChem CID115125393
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine
SMILESCc1[nH]c2ccccc2c1N(C)c1ccc(Br)cc1N
InChIInChI=1S/C16H16BrN3/c1-10-16(12-5-3-4-6-14(12)19-10)20(2)15-8-7-11(17)9-13(15)18/h3-9,19H,18H2,1-2H3
InChIKeyADYHQHVNOQECRS-UHFFFAOYSA-N
XLogP4.59
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.59
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-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine
CID 115124113
3-N-methyl-3-N-(2-methyl-1H-indol-3-yl)benzene-1,3-diamine
CID 117040909
2-N,3-dimethyl-2-N-(2-methyl-1H-indol-3-yl)pyridine-2,5-diamine
CID 115147900
N-(5-bromo-6-methyl-2-pyridinyl)-N,2-dimethyl-1H-indol-3-amine
CID 115148200
N-[4-(aminomethyl)phenyl]-N,2-dimethyl-1H-indol-3-amine
CID 117041626
4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine
CID 115125354
ethyl 2-[methyl-(2-methyl-1H-indol-3-yl)amino]-2-oxoacetate
CID 115141911
N'-methyl-N'-(2-methyl-1H-indol-3-yl)butane-1,4-diamine
CID 115201113
4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine
CID 115125378
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
2-N-methyl-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
CID 115124521
2-methyl-2-[methyl-(2-methyl-1H-indol-3-yl)amino]propanenitrile
CID 115129151

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine (CID 115125393) is 4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine is Cc1[nH]c2ccccc2c1N(C)c1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine?
The InChIKey is ADYHQHVNOQECRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-10-16(12-5-3-4-6-14(12)19-10)20(2)15-8-7-11(17)9-13(15)18/h3-9,19H,18H2,1-2H3.
What are the key properties of 4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine?
4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine has a molecular weight of 330.23 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 115125393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).