4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine

C9H13BrN2O — CID 167186750

IUPAC4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine
SMILESCNc1cc(Br)ccc1N(C)OC
InChIInChI=1S/C9H13BrN2O/c1-11-8-6-7(10)4-5-9(8)12(2)13-3/h4-6,11H,1-3H3
InChIKeyHIPFRWXHYVFXPW-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.49
Rot. Bonds3

About 4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine

4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine (PubChem CID 167186750) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine
PubChem CID167186750
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine
SMILESCNc1cc(Br)ccc1N(C)OC
InChIInChI=1S/C9H13BrN2O/c1-11-8-6-7(10)4-5-9(8)12(2)13-3/h4-6,11H,1-3H3
InChIKeyHIPFRWXHYVFXPW-UHFFFAOYSA-N
XLogP2.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 63696353
N-[5-bromo-2-(dimethylamino)phenyl]acetamide
CID 60651446
4-bromo-2-(methylamino)benzonitrile
CID 24903089
5-bromo-N-methyl-2-phenylaniline
CID 69363671
[4-bromo-2-(methylamino)phenyl]-hydroxyazanium
CID 170716961
4-bromo-2-N-cyclohexyl-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43746246
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-diazenyl-N-methylaniline
CID 149374593
4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene
CID 123740260
4-bromo-2-N-(2,2-dimethylcyclohexyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 79835668
5-bromo-2-(dimethylphosphanylmethyl)-N-methylaniline
CID 176944948
4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine
CID 138465990

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine (CID 167186750) is 4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine is CNc1cc(Br)ccc1N(C)OC.
What is the InChIKey of 4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine?
The InChIKey is HIPFRWXHYVFXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-11-8-6-7(10)4-5-9(8)12(2)13-3/h4-6,11H,1-3H3.
What are the key properties of 4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine?
4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine has a molecular weight of 245.12 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-methoxy-1-N,2-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 167186750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).