2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine

C13H18BrFN2 — CID 104776396

IUPAC2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine
SMILESCC1(C(C)(CN)Nc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H18BrFN2/c1-12(5-6-12)13(2,8-16)17-9-3-4-11(15)10(14)7-9/h3-4,7,17H,5-6,8,16H2,1-2H3
InChIKeyZXUHEGAQTYLTMR-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.52
Rot. Bonds4

About 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine

2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine (PubChem CID 104776396) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine
PubChem CID104776396
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine
SMILESCC1(C(C)(CN)Nc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H18BrFN2/c1-12(5-6-12)13(2,8-16)17-9-3-4-11(15)10(14)7-9/h3-4,7,17H,5-6,8,16H2,1-2H3
InChIKeyZXUHEGAQTYLTMR-UHFFFAOYSA-N
XLogP3.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-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 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine (CID 104776396) is 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine is CC1(C(C)(CN)Nc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine?
The InChIKey is ZXUHEGAQTYLTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-12(5-6-12)13(2,8-16)17-9-3-4-11(15)10(14)7-9/h3-4,7,17H,5-6,8,16H2,1-2H3.
What are the key properties of 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine?
2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine has a molecular weight of 301.20 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine is sourced from PubChem (CID 104776396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).