5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine

C11H17BrN2O3 — CID 126673790

IUPAC5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine
SMILESCOC(CCOc1cc(Br)cc(N)c1N)OC
InChIInChI=1S/C11H17BrN2O3/c1-15-10(16-2)3-4-17-9-6-7(12)5-8(13)11(9)14/h5-6,10H,3-4,13-14H2,1-2H3
InChIKeyMMIDYITZGKICQV-UHFFFAOYSA-N
MW305.17 g/mol
LogP2.00
Rot. Bonds6

About 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine

5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine (PubChem CID 126673790) has the molecular formula C11H17BrN2O3 and a molecular weight of 305.17 g/mol. Its IUPAC name is 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine
PubChem CID126673790
Molecular FormulaC11H17BrN2O3
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Name5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine
SMILESCOC(CCOc1cc(Br)cc(N)c1N)OC
InChIInChI=1S/C11H17BrN2O3/c1-15-10(16-2)3-4-17-9-6-7(12)5-8(13)11(9)14/h5-6,10H,3-4,13-14H2,1-2H3
InChIKeyMMIDYITZGKICQV-UHFFFAOYSA-N
XLogP2.00
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Bromo-3-methoxyphenylene-1,2-diamine
CID 67062475
3-Bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline
CID 126673721
4-Bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine
CID 126673823
4-Bromo-3-fluoro-6-methoxybenzene-1,2-diamine
CID 126673825
4-Bromo-6-[2-(dimethylamino)ethoxy]-3-fluorobenzene-1,2-diamine
CID 156868293
3-Fluoro-6-methoxy-4-(methylidene-lambda3-bromanyl)benzene-1,2-diamine
CID 163849395
5-Bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine
CID 167433288
5-Bromo-3-(trifluoromethoxy)benzene-1,2-diamine
CID 51342059
3-Bromo-5-ethoxyaniline
CID 18388251
3-Bromo-5-isopropoxyaniline
CID 18388260
3-Bromo-5-butan-2-yloxyaniline
CID 18388292
3-Bromo-5-ethoxybenzene-1,2-diamine
CID 45923544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine?
The IUPAC name of 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine (CID 126673790) is 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine.
What is the SMILES notation for 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine?
The canonical SMILES for 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine is COC(CCOc1cc(Br)cc(N)c1N)OC.
What is the InChIKey of 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine?
The InChIKey is MMIDYITZGKICQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3/c1-15-10(16-2)3-4-17-9-6-7(12)5-8(13)11(9)14/h5-6,10H,3-4,13-14H2,1-2H3.
What are the key properties of 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine?
5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine has a molecular weight of 305.17 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine is sourced from PubChem (CID 126673790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).