1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine

C16H18BrFN2O — CID 107633706

IUPAC1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(Nc2cccc(Br)c2C)c(N)cc1F
InChIInChI=1S/C16H18BrFN2O/c1-3-7-21-16-9-15(13(19)8-12(16)18)20-14-6-4-5-11(17)10(14)2/h4-6,8-9,20H,3,7,19H2,1-2H3
InChIKeyYTDUOWRIVLEDIK-UHFFFAOYSA-N
MW353.24 g/mol
LogP5.01
Rot. Bonds5

About 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine

1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine (PubChem CID 107633706) has the molecular formula C16H18BrFN2O and a molecular weight of 353.24 g/mol. Its IUPAC name is 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
PubChem CID107633706
Molecular FormulaC16H18BrFN2O
Molecular Weight353.24 g/mol
Exact Mass352.06
IUPAC Name1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(Nc2cccc(Br)c2C)c(N)cc1F
InChIInChI=1S/C16H18BrFN2O/c1-3-7-21-16-9-15(13(19)8-12(16)18)20-14-6-4-5-11(17)10(14)2/h4-6,8-9,20H,3,7,19H2,1-2H3
InChIKeyYTDUOWRIVLEDIK-UHFFFAOYSA-N
XLogP5.01
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.24
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-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-(3-bromophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592218
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593287
2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 103477452
2-N-(2,5-dibromophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63594469
4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209
1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107596697
1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107634459
4-fluoro-1-N-hexan-3-yl-5-propoxybenzene-1,2-diamine
CID 63592455
2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 107786999
4-N-(2-bromo-6-fluorophenyl)-2-propoxybenzene-1,4-diamine
CID 107596748
2-(2-bromo-4-methylphenoxy)-5-fluoro-4-propoxyaniline
CID 63593727

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine (CID 107633706) is 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine is CCCOc1cc(Nc2cccc(Br)c2C)c(N)cc1F.
What is the InChIKey of 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The InChIKey is YTDUOWRIVLEDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O/c1-3-7-21-16-9-15(13(19)8-12(16)18)20-14-6-4-5-11(17)10(14)2/h4-6,8-9,20H,3,7,19H2,1-2H3.
What are the key properties of 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine has a molecular weight of 353.24 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 107633706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).