2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine

C13H20BrFN2 — CID 114559167

IUPAC2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine
SMILESCCCNCC(C)NCc1c(F)cccc1Br
InChIInChI=1S/C13H20BrFN2/c1-3-7-16-8-10(2)17-9-11-12(14)5-4-6-13(11)15/h4-6,10,16-17H,3,7-9H2,1-2H3
InChIKeyVEYNEAKADMWWIY-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.07
Rot. Bonds7

About 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine

2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine (PubChem CID 114559167) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine
PubChem CID114559167
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC Name2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine
SMILESCCCNCC(C)NCc1c(F)cccc1Br
InChIInChI=1S/C13H20BrFN2/c1-3-7-16-8-10(2)17-9-11-12(14)5-4-6-13(11)15/h4-6,10,16-17H,3,7-9H2,1-2H3
InChIKeyVEYNEAKADMWWIY-UHFFFAOYSA-N
XLogP3.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-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

N-[(2,6-difluorophenyl)methyl]pentan-2-amine
CID 43177727
N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 43177297
N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 114559162
1-N-propyl-2-N-(pyrimidin-2-ylmethyl)propane-1,2-diamine
CID 114553098
(2R)-2-N-[(2,6-difluorophenyl)methyl]propane-1,2-diamine
CID 104868138
3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 81015491
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
N-[(2-bromo-6-fluorophenyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 114887409
N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 24691254
(2S)-N-[(2,6-difluorophenyl)methyl]-1-methoxypropan-2-amine
CID 777013
4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 114934206
N-[(2,6-difluorophenyl)methyl]-1-phenylpropan-2-amine
CID 63010379

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine?
The IUPAC name of 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine (CID 114559167) is 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine is CCCNCC(C)NCc1c(F)cccc1Br.
What is the InChIKey of 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine?
The InChIKey is VEYNEAKADMWWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-3-7-16-8-10(2)17-9-11-12(14)5-4-6-13(11)15/h4-6,10,16-17H,3,7-9H2,1-2H3.
What are the key properties of 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine?
2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine has a molecular weight of 303.22 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine is sourced from PubChem (CID 114559167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).