N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine

C16H19NS — CID 113477222

IUPACN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(C)c1sc2ccccc2c1C
InChIInChI=1S/C16H19NS/c1-5-8-11(2)17-13(4)16-12(3)14-9-6-7-10-15(14)18-16/h1,6-7,9-11,13,17H,8H2,2-4H3
InChIKeyDKLZAIFNSXRTIK-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.27
Rot. Bonds4

About N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine

N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine (PubChem CID 113477222) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine
PubChem CID113477222
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC NameN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(C)c1sc2ccccc2c1C
InChIInChI=1S/C16H19NS/c1-5-8-11(2)17-13(4)16-12(3)14-9-6-7-10-15(14)18-16/h1,6-7,9-11,13,17H,8H2,2-4H3
InChIKeyDKLZAIFNSXRTIK-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine?
The IUPAC name of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine (CID 113477222) is N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine?
The canonical SMILES for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine is C#CCC(C)NC(C)c1sc2ccccc2c1C.
What is the InChIKey of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine?
The InChIKey is DKLZAIFNSXRTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-5-8-11(2)17-13(4)16-12(3)14-9-6-7-10-15(14)18-16/h1,6-7,9-11,13,17H,8H2,2-4H3.
What are the key properties of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine?
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine has a molecular weight of 257.40 g/mol, XLogP of 4.27, 4 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]pent-4-yn-2-amine is sourced from PubChem (CID 113477222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).