N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine

C13H23BrN2S — CID 43763214

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNC(C)c1sccc1Br
InChIInChI=1S/C13H23BrN2S/c1-4-16(5-2)9-6-8-15-11(3)13-12(14)7-10-17-13/h7,10-11,15H,4-6,8-9H2,1-3H3
InChIKeyWBPRJZNPWZCHLG-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.89
Rot. Bonds8

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

N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 43763214) has the molecular formula C13H23BrN2S and a molecular weight of 319.31 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID43763214
Molecular FormulaC13H23BrN2S
Molecular Weight319.31 g/mol
Exact Mass318.08
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNC(C)c1sccc1Br
InChIInChI=1S/C13H23BrN2S/c1-4-16(5-2)9-6-8-15-11(3)13-12(14)7-10-17-13/h7,10-11,15H,4-6,8-9H2,1-3H3
InChIKeyWBPRJZNPWZCHLG-UHFFFAOYSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine
CID 43760716
6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol
CID 115891853
N-[1-(3-bromothiophen-2-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 115890816
N-[1-(3-bromothiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 113327100
3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
CID 115717854
1-(3-bromothiophen-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981561
N-[1-(3-bromothiophen-2-yl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43768298
1-(3-bromothiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61284444
1-(3-bromothiophen-2-yl)-N-(2-thiophen-3-ylethyl)ethanamine
CID 61474936
1-(3-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43769411
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N',N'-diethylpropane-1,3-diamine
CID 55241750
4-[1-(3-bromothiophen-2-yl)ethylamino]-3-methylbutan-1-ol
CID 66092233

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine (CID 43763214) is N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNC(C)c1sccc1Br.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is WBPRJZNPWZCHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2S/c1-4-16(5-2)9-6-8-15-11(3)13-12(14)7-10-17-13/h7,10-11,15H,4-6,8-9H2,1-3H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine?
N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 319.31 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 43763214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).