N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine

C11H16BrNS — CID 104583115

IUPACN-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCc1sccc1Br
InChIInChI=1S/C11H16BrNS/c1-3-4-5-9(2)13-8-11-10(12)6-7-14-11/h3,6-7,9,13H,1,4-5,8H2,2H3
InChIKeyXAIHTAYNSMLQKO-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.95
Rot. Bonds6

About N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine

N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine (PubChem CID 104583115) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine
PubChem CID104583115
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCc1sccc1Br
InChIInChI=1S/C11H16BrNS/c1-3-4-5-9(2)13-8-11-10(12)6-7-14-11/h3,6-7,9,13H,1,4-5,8H2,2H3
InChIKeyXAIHTAYNSMLQKO-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromothiophen-2-yl)methylamino]butanenitrile
CID 78924538
(2S)-N-(thiophen-2-ylmethyl)hex-5-en-2-amine
CID 97358797
N-[(4-bromothiophen-2-yl)methyl]hex-5-en-2-amine
CID 75525502
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)propan-2-amine
CID 113297998
(2R)-N-benzylhex-5-en-2-amine
CID 97107585
N-(thiophen-2-ylmethyl)hept-6-en-2-amine
CID 115908870
5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one
CID 167974702
1-(3-bromothiophen-2-yl)-N-methylpent-4-en-1-amine
CID 104987232
N-[(4-chlorophenyl)methyl]hex-5-en-2-amine
CID 75525488
(1R)-N-[(3-bromothiophen-2-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81387303
N-[(3-bromothiophen-2-yl)methyl]-1-cyclohexylethanamine
CID 63491927
N-[2-(1,3-thiazol-2-yl)ethyl]hex-5-en-2-amine
CID 104582125

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine (CID 104583115) is N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine is C=CCCC(C)NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine?
The InChIKey is XAIHTAYNSMLQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-3-4-5-9(2)13-8-11-10(12)6-7-14-11/h3,6-7,9,13H,1,4-5,8H2,2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine?
N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine has a molecular weight of 274.23 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine is sourced from PubChem (CID 104583115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).