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

C16H26BrFN2 — CID 102996193

IUPACN'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H26BrFN2/c1-4-19(5-2)10-7-11-20(6-3)13-14-8-9-16(18)15(17)12-14/h8-9,12H,4-7,10-11,13H2,1-3H3
InChIKeyKQWWYIKMMNWUFO-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.14
Rot. Bonds9

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

N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine (PubChem CID 102996193) has the molecular formula C16H26BrFN2 and a molecular weight of 345.30 g/mol. Its IUPAC name is N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
PubChem CID102996193
Molecular FormulaC16H26BrFN2
Molecular Weight345.30 g/mol
Exact Mass344.13
IUPAC NameN'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
SMILESCCN(CC)CCCN(CC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H26BrFN2/c1-4-19(5-2)10-7-11-20(6-3)13-14-8-9-16(18)15(17)12-14/h8-9,12H,4-7,10-11,13H2,1-3H3
InChIKeyKQWWYIKMMNWUFO-UHFFFAOYSA-N
XLogP4.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419
N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 2846037
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide
CID 61067005
3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80691247
3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
CID 103887243
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-ethylbutan-1-amine
CID 114011928
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
CID 106268403
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 55191844

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine (CID 102996193) is N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine is CCN(CC)CCCN(CC)Cc1ccc(F)c(Br)c1.
What is the InChIKey of N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
The InChIKey is KQWWYIKMMNWUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrFN2/c1-4-19(5-2)10-7-11-20(6-3)13-14-8-9-16(18)15(17)12-14/h8-9,12H,4-7,10-11,13H2,1-3H3.
What are the key properties of N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine?
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine has a molecular weight of 345.30 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine is sourced from PubChem (CID 102996193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).