4-bromo-1-N-methylbenzene-1,2-diamine

C7H9BrN2 — CID 11298593

IUPAC4-bromo-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(Br)cc1N
InChIInChI=1S/C7H9BrN2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,10H,9H2,1H3
InChIKeyJGXCXQPNYWBAGW-UHFFFAOYSA-N
MW201.07 g/mol
LogP2.07
Rot. Bonds1

About 4-bromo-1-N-methylbenzene-1,2-diamine

4-bromo-1-N-methylbenzene-1,2-diamine (PubChem CID 11298593) has the molecular formula C7H9BrN2 and a molecular weight of 201.07 g/mol. Its IUPAC name is 4-bromo-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-methylbenzene-1,2-diamine
PubChem CID11298593
Molecular FormulaC7H9BrN2
Molecular Weight201.07 g/mol
Exact Mass199.99
IUPAC Name4-bromo-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(Br)cc1N
InChIInChI=1S/C7H9BrN2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,10H,9H2,1H3
InChIKeyJGXCXQPNYWBAGW-UHFFFAOYSA-N
XLogP2.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.07
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-methylbenzene-1,2-diamine (CID 11298593) is 4-bromo-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-methylbenzene-1,2-diamine is CNc1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-methylbenzene-1,2-diamine?
The InChIKey is JGXCXQPNYWBAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,10H,9H2,1H3.
What are the key properties of 4-bromo-1-N-methylbenzene-1,2-diamine?
4-bromo-1-N-methylbenzene-1,2-diamine has a molecular weight of 201.07 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 11298593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).