N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine

C15H23NS — CID 105108253

IUPACN-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
SMILESC=CCC(NCCC)C1CCCc2sccc21
InChIInChI=1S/C15H23NS/c1-3-6-14(16-10-4-2)12-7-5-8-15-13(12)9-11-17-15/h3,9,11-12,14,16H,1,4-8,10H2,2H3
InChIKeyJZTRVOXYFUBGBV-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.11
Rot. Bonds6

About N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine

N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine (PubChem CID 105108253) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine.

Molecular Properties

Compound NameN-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
PubChem CID105108253
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
SMILESC=CCC(NCCC)C1CCCc2sccc21
InChIInChI=1S/C15H23NS/c1-3-6-14(16-10-4-2)12-7-5-8-15-13(12)9-11-17-15/h3,9,11-12,14,16H,1,4-8,10H2,2H3
InChIKeyJZTRVOXYFUBGBV-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
CID 105108662
3-cyclopropyl-N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propan-1-amine
CID 105157791
N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 105137544
N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine
CID 105139244
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine
CID 107011322
N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine
CID 105159492
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-en-1-amine
CID 105153267
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pent-4-enylhydrazine
CID 105311558
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentan-1-amine
CID 105125750
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine
CID 105161337
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-ol
CID 105083105
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
CID 105158475

Frequently Asked Questions

What is the IUPAC name of N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine?
The IUPAC name of N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine (CID 105108253) is N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine.
What is the SMILES notation for N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine?
The canonical SMILES for N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine is C=CCC(NCCC)C1CCCc2sccc21.
What is the InChIKey of N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine?
The InChIKey is JZTRVOXYFUBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-3-6-14(16-10-4-2)12-7-5-8-15-13(12)9-11-17-15/h3,9,11-12,14,16H,1,4-8,10H2,2H3.
What are the key properties of N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine?
N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine has a molecular weight of 249.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine is sourced from PubChem (CID 105108253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).