4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine

C13H20BrFN2 — CID 113291269

IUPAC4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
SMILESCNC(CCN(C)C)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H20BrFN2/c1-16-12(6-7-17(2)3)8-10-4-5-11(15)9-13(10)14/h4-5,9,12,16H,6-8H2,1-3H3
InChIKeyHLKCBSVEACDWHV-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.67
Rot. Bonds6

About 4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine

4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine (PubChem CID 113291269) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
PubChem CID113291269
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC Name4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
SMILESCNC(CCN(C)C)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H20BrFN2/c1-16-12(6-7-17(2)3)8-10-4-5-11(15)9-13(10)14/h4-5,9,12,16H,6-8H2,1-3H3
InChIKeyHLKCBSVEACDWHV-UHFFFAOYSA-N
XLogP2.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346335
1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65131599
1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
CID 62608478
1-(2-bromo-5-fluorophenyl)-N,5-dimethylhexan-2-amine
CID 62603162
4-(2,3-difluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 113291249
4-(5-bromo-2-methoxyphenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346330
1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105136332
4-(4-bromophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346323
1-(2-bromo-4-fluorophenyl)-N-propylbutan-2-amine
CID 62601157
4-(4-ethylphenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 113291267
1-(2-bromo-4-fluorophenyl)-3-(3-ethoxycyclobutyl)-N-methylpropan-2-amine
CID 103168471
1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine
CID 115843240

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine (CID 113291269) is 4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine is CNC(CCN(C)C)Cc1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
The InChIKey is HLKCBSVEACDWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-16-12(6-7-17(2)3)8-10-4-5-11(15)9-13(10)14/h4-5,9,12,16H,6-8H2,1-3H3.
What are the key properties of 4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine?
4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine has a molecular weight of 303.22 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine is sourced from PubChem (CID 113291269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).