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

C9H13BrN2O2 — CID 122419545

IUPAC5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine
SMILESCOCCOc1cc(Br)cc(N)c1N
InChIInChI=1S/C9H13BrN2O2/c1-13-2-3-14-8-5-6(10)4-7(11)9(8)12/h4-5H,2-3,11-12H2,1H3
InChIKeyHRZYZNKCHPHVIC-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.64
Rot. Bonds4

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

5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine (PubChem CID 122419545) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine
PubChem CID122419545
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine
SMILESCOCCOc1cc(Br)cc(N)c1N
InChIInChI=1S/C9H13BrN2O2/c1-13-2-3-14-8-5-6(10)4-7(11)9(8)12/h4-5H,2-3,11-12H2,1H3
InChIKeyHRZYZNKCHPHVIC-UHFFFAOYSA-N
XLogP1.64
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine?
The IUPAC name of 5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine (CID 122419545) is 5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine.
What is the SMILES notation for 5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine?
The canonical SMILES for 5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine is COCCOc1cc(Br)cc(N)c1N.
What is the InChIKey of 5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine?
The InChIKey is HRZYZNKCHPHVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-13-2-3-14-8-5-6(10)4-7(11)9(8)12/h4-5H,2-3,11-12H2,1H3.
What are the key properties of 5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine?
5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine has a molecular weight of 261.12 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methoxyethoxy)benzene-1,2-diamine is sourced from PubChem (CID 122419545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).