4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine

C15H27BrN2S — CID 79092455

IUPAC4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine
SMILESCCCNC(CCN(CC)CC)Cc1ccc(Br)s1
InChIInChI=1S/C15H27BrN2S/c1-4-10-17-13(9-11-18(5-2)6-3)12-14-7-8-15(16)19-14/h7-8,13,17H,4-6,9-12H2,1-3H3
InChIKeyLTOWHBPWSYPGSI-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.15
Rot. Bonds10

About 4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine

4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine (PubChem CID 79092455) has the molecular formula C15H27BrN2S and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine
PubChem CID79092455
Molecular FormulaC15H27BrN2S
Molecular Weight347.37 g/mol
Exact Mass346.11
IUPAC Name4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine
SMILESCCCNC(CCN(CC)CC)Cc1ccc(Br)s1
InChIInChI=1S/C15H27BrN2S/c1-4-10-17-13(9-11-18(5-2)6-3)12-14-7-8-15(16)19-14/h7-8,13,17H,4-6,9-12H2,1-3H3
InChIKeyLTOWHBPWSYPGSI-UHFFFAOYSA-N
XLogP4.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)-4-methylsulfanyl-N-propylbutan-2-amine
CID 105134525
1-(5-bromothiophen-2-yl)-4-methoxy-N-propylbutan-2-amine
CID 62604643
3-(5-bromothiophen-2-yl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79089490
4-(4-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine
CID 79093811
1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)-N-propylpropan-2-amine
CID 63412878
1-(5-bromothiophen-2-yl)-4,5,5-trimethyl-N-propylhexan-2-amine
CID 115841192
1-(5-bromothiophen-2-yl)-3-(1,3-dioxolan-2-yl)-N-propylpropan-2-amine
CID 103546567
4-(4-chlorophenyl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine
CID 79093417
1-(5-bromothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214960
5-(5-bromothiophen-2-yl)-4-methyl-N-propylpentan-2-amine
CID 64720991
1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine
CID 105134904
1-(5-bromothiophen-2-yl)-4-ethoxy-N-ethylbutan-2-amine
CID 105134900

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine?
The IUPAC name of 4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine (CID 79092455) is 4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine is CCCNC(CCN(CC)CC)Cc1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine?
The InChIKey is LTOWHBPWSYPGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN2S/c1-4-10-17-13(9-11-18(5-2)6-3)12-14-7-8-15(16)19-14/h7-8,13,17H,4-6,9-12H2,1-3H3.
What are the key properties of 4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine?
4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine has a molecular weight of 347.37 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine is sourced from PubChem (CID 79092455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).