5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine

C17H23NS — CID 79598250

IUPAC5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine
SMILESCC(C)(C)NCCC=CCc1csc2ccccc12
InChIInChI=1S/C17H23NS/c1-17(2,3)18-12-8-4-5-9-14-13-19-16-11-7-6-10-15(14)16/h4-7,10-11,13,18H,8-9,12H2,1-3H3
InChIKeyATHSKICQCBSIKQ-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.78
Rot. Bonds5

About 5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine

5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine (PubChem CID 79598250) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine.

Molecular Properties

Compound Name5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine
PubChem CID79598250
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine
SMILESCC(C)(C)NCCC=CCc1csc2ccccc12
InChIInChI=1S/C17H23NS/c1-17(2,3)18-12-8-4-5-9-14-13-19-16-11-7-6-10-15(14)16/h4-7,10-11,13,18H,8-9,12H2,1-3H3
InChIKeyATHSKICQCBSIKQ-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine
CID 63445924
2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile
CID 115129637
N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66405988
3-[2-(1-benzothiophen-3-yl)ethylamino]-3-methylbutan-1-ol
CID 115134284
3-N-(1-benzothiophen-3-ylmethyl)-3-methylbutane-1,3-diamine
CID 115134773
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
1-(1-benzothiophen-3-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719584
2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine
CID 102640890
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185
3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135498
2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide
CID 119118932

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine?
The IUPAC name of 5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine (CID 79598250) is 5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine.
What is the SMILES notation for 5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine?
The canonical SMILES for 5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine is CC(C)(C)NCCC=CCc1csc2ccccc12.
What is the InChIKey of 5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine?
The InChIKey is ATHSKICQCBSIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-17(2,3)18-12-8-4-5-9-14-13-19-16-11-7-6-10-15(14)16/h4-7,10-11,13,18H,8-9,12H2,1-3H3.
What are the key properties of 5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine?
5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine has a molecular weight of 273.44 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine is sourced from PubChem (CID 79598250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).