4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine

C14H14BrFN2O — CID 90413549

IUPAC4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2cccc(F)c2)cc1Br
InChIInChI=1S/C14H14BrFN2O/c1-19-14-7-12(17)13(6-11(14)15)18-8-9-3-2-4-10(16)5-9/h2-7,18H,8,17H2,1H3
InChIKeyXJDVELIQFXSMCR-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.79
Rot. Bonds4

About 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine

4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine (PubChem CID 90413549) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine
PubChem CID90413549
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2cccc(F)c2)cc1Br
InChIInChI=1S/C14H14BrFN2O/c1-19-14-7-12(17)13(6-11(14)15)18-8-9-3-2-4-10(16)5-9/h2-7,18H,8,17H2,1H3
InChIKeyXJDVELIQFXSMCR-UHFFFAOYSA-N
XLogP3.79
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine (CID 90413549) is 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine is COc1cc(N)c(NCc2cccc(F)c2)cc1Br.
What is the InChIKey of 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine?
The InChIKey is XJDVELIQFXSMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-19-14-7-12(17)13(6-11(14)15)18-8-9-3-2-4-10(16)5-9/h2-7,18H,8,17H2,1H3.
What are the key properties of 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine?
4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine has a molecular weight of 325.18 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 90413549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).