N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine

C17H21NS — CID 106226743

IUPACN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1sc2ccccc2c1C
InChIInChI=1S/C17H21NS/c1-5-9-14(6-2)18-13(4)17-12(3)15-10-7-8-11-16(15)19-17/h2,7-8,10-11,13-14,18H,5,9H2,1,3-4H3
InChIKeyQGEFADKFECYNOA-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.66
Rot. Bonds5

About N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine

N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine (PubChem CID 106226743) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine
PubChem CID106226743
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1sc2ccccc2c1C
InChIInChI=1S/C17H21NS/c1-5-9-14(6-2)18-13(4)17-12(3)15-10-7-8-11-16(15)19-17/h2,7-8,10-11,13-14,18H,5,9H2,1,3-4H3
InChIKeyQGEFADKFECYNOA-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.66
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

N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine
CID 114415554
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine
CID 113477222
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 82684826
(1R)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-phenylethanamine
CID 81351876
3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]butan-1-amine
CID 43760500
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hex-1-yn-3-amine
CID 106226089
1-(3-methyl-1-benzothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106282077
4-ethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43764320
3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol
CID 66091326
(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-2-ylethanamine
CID 81392899
N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226015
3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol
CID 43770603

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine?
The IUPAC name of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine (CID 106226743) is N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine?
The canonical SMILES for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine is C#CC(CCC)NC(C)c1sc2ccccc2c1C.
What is the InChIKey of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine?
The InChIKey is QGEFADKFECYNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-5-9-14(6-2)18-13(4)17-12(3)15-10-7-8-11-16(15)19-17/h2,7-8,10-11,13-14,18H,5,9H2,1,3-4H3.
What are the key properties of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine?
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine has a molecular weight of 271.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine is sourced from PubChem (CID 106226743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).