N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine

C12H16Br2FN — CID 80670345

IUPACN-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
SMILESCC(C)N(CCBr)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H16Br2FN/c1-9(2)16(6-5-13)8-10-7-11(14)3-4-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyHQKYIPOZOMEJSI-UHFFFAOYSA-N
MW353.07 g/mol
LogP4.19
Rot. Bonds5

About N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine

N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine (PubChem CID 80670345) has the molecular formula C12H16Br2FN and a molecular weight of 353.07 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
PubChem CID80670345
Molecular FormulaC12H16Br2FN
Molecular Weight353.07 g/mol
Exact Mass350.96
IUPAC NameN-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
SMILESCC(C)N(CCBr)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H16Br2FN/c1-9(2)16(6-5-13)8-10-7-11(14)3-4-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyHQKYIPOZOMEJSI-UHFFFAOYSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.07
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine 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

3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996548
3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680405
4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460126
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine
CID 80672475
2-[(2,5-difluorophenyl)methyl-propan-2-ylamino]ethanol
CID 62021731
N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 55008993
2-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115880050
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]cyclopentanamine
CID 80672620
3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80691247
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
N-[2-(5-bromo-2-fluorophenyl)ethyl]propan-2-amine
CID 62548311
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine
CID 83186890

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine (CID 80670345) is N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine is CC(C)N(CCBr)Cc1cc(Br)ccc1F.
What is the InChIKey of N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine?
The InChIKey is HQKYIPOZOMEJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2FN/c1-9(2)16(6-5-13)8-10-7-11(14)3-4-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine?
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine has a molecular weight of 353.07 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 80670345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).