N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine

C11H16BrFN2 — CID 81002298

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C11H16BrFN2/c1-15(2)6-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyRUNLXTUJOSEUMM-UHFFFAOYSA-N
MW275.16 g/mol
LogP2.24
Rot. Bonds5

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

N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 81002298) has the molecular formula C11H16BrFN2 and a molecular weight of 275.16 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID81002298
Molecular FormulaC11H16BrFN2
Molecular Weight275.16 g/mol
Exact Mass274.05
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C11H16BrFN2/c1-15(2)6-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyRUNLXTUJOSEUMM-UHFFFAOYSA-N
XLogP2.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
N-[(3-fluoro-4-methylphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63646355
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
CID 81436799
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81002469
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115702494
N-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 81002137
1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 81002628
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337
4-[[2-(dimethylamino)ethylamino]methyl]benzene-1,2-diol
CID 4663866

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine (CID 81002298) is N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is RUNLXTUJOSEUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2/c1-15(2)6-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 275.16 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 81002298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).