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

C12H18BrFN2 — CID 81436013

IUPACN'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCCN(C)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C12H18BrFN2/c1-15-6-3-7-16(2)9-10-4-5-11(13)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyZXGMMEQUOSNPRV-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.63
Rot. Bonds6

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

N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine (PubChem CID 81436013) has the molecular formula C12H18BrFN2 and a molecular weight of 289.19 g/mol. Its IUPAC name is N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
PubChem CID81436013
Molecular FormulaC12H18BrFN2
Molecular Weight289.19 g/mol
Exact Mass288.06
IUPAC NameN'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCCN(C)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C12H18BrFN2/c1-15-6-3-7-16(2)9-10-4-5-11(13)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyZXGMMEQUOSNPRV-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'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115558582
N-[(4-bromo-3-fluorophenyl)methyl]-N-methylethanamine
CID 130683573
N'-[(4-fluorophenyl)methyl]-N,N'-dimethylbutane-1,4-diamine
CID 61413181
N'-[(4-bromophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 55069287
4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 81441486
N,N'-dimethyl-N'-[(4-propylphenyl)methyl]propane-1,3-diamine
CID 115197894
N'-[(3,4-difluorophenyl)methyl]-N,N'-dimethylmethanediamine
CID 115226993
N'-[(2-bromophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 61420148
N'-[(3-ethyl-4-methoxyphenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115197907
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine
CID 107204995
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine (CID 81436013) is N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine is CNCCCN(C)Cc1ccc(Br)c(F)c1.
What is the InChIKey of N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
The InChIKey is ZXGMMEQUOSNPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2/c1-15-6-3-7-16(2)9-10-4-5-11(13)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3.
What are the key properties of N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
N'-[(4-bromo-3-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'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 81436013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).