N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine

C12H16BrNS — CID 106226201

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(Br)c(C)s1
InChIInChI=1S/C12H16BrNS/c1-4-6-10(5-2)14-8-11-7-12(13)9(3)15-11/h2,7,10,14H,4,6,8H2,1,3H3
InChIKeyAKYGUKZWODJIGC-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.71
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine (PubChem CID 106226201) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine
PubChem CID106226201
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(Br)c(C)s1
InChIInChI=1S/C12H16BrNS/c1-4-6-10(5-2)14-8-11-7-12(13)9(3)15-11/h2,7,10,14H,4,6,8H2,1,3H3
InChIKeyAKYGUKZWODJIGC-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5-Bromothiophen-2-yl)methyl](methyl)amine
CID 2449439
[(5-Methylthiophen-2-yl)methyl](propan-2-yl)amine
CID 16495108
1-(4-Bromothiophen-2-yl)-N-methylmethanamine
CID 42282034
N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine
CID 60968971
2-(4-Bromothiophen-2-yl)pyrrolidine hydrochloride
CID 17389804
(R)-1-(4-Bromothiophen-2-yl)ethan-1-amine
CID 78998551
1-(4-bromo-3-fluorothiophen-2-yl)-N-propylbut-3-en-1-amine
CID 172563139
1-(4-Bromothiophen-2-yl)ethylazanium
CID 138973903
2-(4-Bromothiophen-2-yl)pyrrolidine
CID 17389805
N-[1-(3-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine
CID 43755115
N-[1-(5-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine
CID 61000901
1-(5-bromothiophen-2-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 61102444

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine (CID 106226201) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cc(Br)c(C)s1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine?
The InChIKey is AKYGUKZWODJIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-4-6-10(5-2)14-8-11-7-12(13)9(3)15-11/h2,7,10,14H,4,6,8H2,1,3H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine has a molecular weight of 286.24 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106226201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).