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

C12H18BrFN2 — CID 107951105

IUPACN-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1cccc(Br)c1F
InChIInChI=1S/C12H18BrFN2/c1-16(2)8-4-7-15-9-10-5-3-6-11(13)12(10)14/h3,5-6,15H,4,7-9H2,1-2H3
InChIKeyOKUXONXXCHXBAZ-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.63
Rot. Bonds6

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

N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 107951105) has the molecular formula C12H18BrFN2 and a molecular weight of 289.19 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID107951105
Molecular FormulaC12H18BrFN2
Molecular Weight289.19 g/mol
Exact Mass288.06
IUPAC NameN-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1cccc(Br)c1F
InChIInChI=1S/C12H18BrFN2/c1-16(2)8-4-7-15-9-10-5-3-6-11(13)12(10)14/h3,5-6,15H,4,7-9H2,1-2H3
InChIKeyOKUXONXXCHXBAZ-UHFFFAOYSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.63
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'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 114019833
N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 113453546
N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107951107
N-[(3-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 70699698
N-[(2-chloro-3-pyridinyl)methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 115614135
N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 107951092
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390702
N-[(3-ethoxy-2-methoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220481
N-[[3-[[3-(dimethylamino)propylamino]methyl]-2-(9-phenylnonyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;tetrahydrochloride
CID 139660818
N-[2-[[3-(dimethylamino)propylamino]methyl]phenyl]acetamide
CID 66385636
2-bromo-6-[(3-methoxypropylamino)methyl]phenol
CID 61390597
N'-[(2,3-difluorophenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410212

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 107951105) is N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1cccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is OKUXONXXCHXBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2/c1-16(2)8-4-7-15-9-10-5-3-6-11(13)12(10)14/h3,5-6,15H,4,7-9H2,1-2H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 289.19 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 107951105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).