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

N-Methyl-1-(thiophen-2-yl)methanamine
CID 436153
N-[(3-methylthiophen-2-yl)methyl]cyclohexanamine
CID 4721499
(Prop-2-en-1-yl)(thiophen-2-ylmethyl)amine
CID 2560646
Ethyl[(thiophen-2-yl)methyl]amine
CID 4716479
Cyclohexyl-(5-methyl-thiophen-2-ylmethyl)-amine
CID 17295952
Methyl[(thiophen-2-yl)methyl]amine hydrochloride
CID 458574
N-Methyl-1-(2-thienyl)ethanamine hydrochloride
CID 458575
Methyl[1-(thiophen-2-yl)ethyl]amine
CID 458576
N-[(4-bromo-2-thienyl)methyl]-N,N',N'-trimethyl-1,2-ethanediamine
CID 30326957
(2-Methylpropyl)[(5-methylthiophen-2-yl)methyl]amine
CID 4716983
[(5-Bromothiophen-2-yl)methyl](methyl)amine
CID 2449439
N,N-Dimethyl-N'-(thien-2-ylmethyl)ethane-1,2-diamine
CID 3154216

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).