1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine

C15H16BrFN2O — CID 107634459

IUPAC1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine
SMILESCCCOc1cccc(Nc2cc(F)ccc2Br)c1N
InChIInChI=1S/C15H16BrFN2O/c1-2-8-20-14-5-3-4-12(15(14)18)19-13-9-10(17)6-7-11(13)16/h3-7,9,19H,2,8,18H2,1H3
InChIKeyPJKUFRTWYOQDPJ-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.70
Rot. Bonds5

About 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine

1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine (PubChem CID 107634459) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine
PubChem CID107634459
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine
SMILESCCCOc1cccc(Nc2cc(F)ccc2Br)c1N
InChIInChI=1S/C15H16BrFN2O/c1-2-8-20-14-5-3-4-12(15(14)18)19-13-9-10(17)6-7-11(13)16/h3-7,9,19H,2,8,18H2,1H3
InChIKeyPJKUFRTWYOQDPJ-UHFFFAOYSA-N
XLogP4.70
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-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

1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107596697
1-N-(2-bromo-5-fluorophenyl)-3-propan-2-yloxybenzene-1,2-diamine
CID 107634528
3-N-(2-bromo-5-fluorophenyl)pyridine-2,3-diamine
CID 107634583
2-amino-3-(2-bromo-5-fluoroanilino)benzoic acid
CID 107637907
1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 107633706
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]-5-fluoroaniline
CID 107632583
1-N-(4-chloro-3-methoxyphenyl)-3-propoxybenzene-1,2-diamine
CID 107620838
2-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-5-fluoroaniline
CID 107635868
2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845644
3-N-(2-bromo-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107634380
1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine
CID 113393325
5-(2-amino-3-propoxyanilino)pentan-1-ol
CID 107316474

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine (CID 107634459) is 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine is CCCOc1cccc(Nc2cc(F)ccc2Br)c1N.
What is the InChIKey of 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine?
The InChIKey is PJKUFRTWYOQDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-2-8-20-14-5-3-4-12(15(14)18)19-13-9-10(17)6-7-11(13)16/h3-7,9,19H,2,8,18H2,1H3.
What are the key properties of 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine?
1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine has a molecular weight of 339.21 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine is sourced from PubChem (CID 107634459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).