N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine

C9H11BrClNS — CID 115891113

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine
SMILESC=C(Cl)CNC(C)c1sccc1Br
InChIInChI=1S/C9H11BrClNS/c1-6(11)5-12-7(2)9-8(10)3-4-13-9/h3-4,7,12H,1,5H2,2H3
InChIKeySHDWQTHIBVPWRJ-UHFFFAOYSA-N
MW280.62 g/mol
LogP3.91
Rot. Bonds4

About N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine

N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine (PubChem CID 115891113) has the molecular formula C9H11BrClNS and a molecular weight of 280.62 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine
PubChem CID115891113
Molecular FormulaC9H11BrClNS
Molecular Weight280.62 g/mol
Exact Mass278.95
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine
SMILESC=C(Cl)CNC(C)c1sccc1Br
InChIInChI=1S/C9H11BrClNS/c1-6(11)5-12-7(2)9-8(10)3-4-13-9/h3-4,7,12H,1,5H2,2H3
InChIKeySHDWQTHIBVPWRJ-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.62
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]prop-2-en-1-amine
CID 114615575
4-[1-(3-bromothiophen-2-yl)ethylamino]-3-methylbutan-1-ol
CID 66092233
1-(3-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43769411
N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylsulfanylpropan-1-amine
CID 115895631
N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine
CID 60815874
1-(3-bromothiophen-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981561
1-[1-(3-bromothiophen-2-yl)ethylamino]-2-methylbutan-2-ol
CID 65108419
3-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]cyclopentan-1-ol
CID 103271388
1-(3-bromothiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61284444
3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
CID 115717854
6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol
CID 115891853
1-(3-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 61012571

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine (CID 115891113) is N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine is C=C(Cl)CNC(C)c1sccc1Br.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine?
The InChIKey is SHDWQTHIBVPWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNS/c1-6(11)5-12-7(2)9-8(10)3-4-13-9/h3-4,7,12H,1,5H2,2H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine?
N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine has a molecular weight of 280.62 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine is sourced from PubChem (CID 115891113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).