N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine

C16H21BrN2S — CID 107365176

IUPACN'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine
SMILESCC(c1cc(Br)cs1)N(CCCN)Cc1ccccc1
InChIInChI=1S/C16H21BrN2S/c1-13(16-10-15(17)12-20-16)19(9-5-8-18)11-14-6-3-2-4-7-14/h2-4,6-7,10,12-13H,5,8-9,11,18H2,1H3
InChIKeyLVLXVXXUPDSSSX-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.42
Rot. Bonds7

About N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine

N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine (PubChem CID 107365176) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine
PubChem CID107365176
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine
SMILESCC(c1cc(Br)cs1)N(CCCN)Cc1ccccc1
InChIInChI=1S/C16H21BrN2S/c1-13(16-10-15(17)12-20-16)19(9-5-8-18)11-14-6-3-2-4-7-14/h2-4,6-7,10,12-13H,5,8-9,11,18H2,1H3
InChIKeyLVLXVXXUPDSSSX-UHFFFAOYSA-N
XLogP4.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzyl-N'-(2-methyl-1-thiophen-2-ylpropyl)propane-1,3-diamine
CID 107364937
N-benzyl-N-[(4-bromothiophen-2-yl)methyl]propan-2-amine
CID 63464320
N'-benzyl-N'-propan-2-ylheptane-1,7-diamine
CID 28597865
4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid
CID 119135028
N'-benzyl-3,3-dimethyl-N'-propan-2-ylhexane-1,6-diamine
CID 65295753
N'-benzyl-N'-pent-1-yn-3-ylpropane-1,3-diamine
CID 107367944
N'-benzyl-N'-[1-(3,5-difluorophenyl)ethyl]ethane-1,2-diamine
CID 106511356
2-[3-aminopropyl(benzyl)amino]-N,N-diethylpropanamide
CID 107367320
N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine
CID 107355042
N'-benzyl-N'-[1-(3-chlorophenyl)ethyl]ethane-1,2-diamine
CID 106511328
3-[1-[2-aminoethyl(benzyl)amino]ethyl]phenol
CID 106511324
2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 107367919

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine (CID 107365176) is N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine is CC(c1cc(Br)cs1)N(CCCN)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine?
The InChIKey is LVLXVXXUPDSSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-13(16-10-15(17)12-20-16)19(9-5-8-18)11-14-6-3-2-4-7-14/h2-4,6-7,10,12-13H,5,8-9,11,18H2,1H3.
What are the key properties of N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine?
N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine has a molecular weight of 353.33 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 107365176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).