2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine

C17H23NS — CID 102640890

IUPAC2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CNCCC)Cc1csc2ccccc12
InChIInChI=1S/C17H23NS/c1-4-10-18-13-17(3,5-2)11-14-12-19-16-9-7-6-8-15(14)16/h5-9,12,18H,2,4,10-11,13H2,1,3H3
InChIKeyAMTPSEVUJMZTPG-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.64
Rot. Bonds7

About 2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine

2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine (PubChem CID 102640890) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine
PubChem CID102640890
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CNCCC)Cc1csc2ccccc12
InChIInChI=1S/C17H23NS/c1-4-10-18-13-17(3,5-2)11-14-12-19-16-9-7-6-8-15(14)16/h5-9,12,18H,2,4,10-11,13H2,1,3H3
InChIKeyAMTPSEVUJMZTPG-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.64
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)propan-1-amine
CID 46785290
2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102859325
3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135498
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
CID 102639305
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185
2-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 63738676
N-ethyl-2-methyl-2-[(2-methylphenyl)methyl]but-3-en-1-amine
CID 102640742
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204
5-(1-benzothiophen-3-yl)-N-propylpentan-2-amine
CID 64503792
N-(1-benzothiophen-3-ylmethyl)-3-butoxypropan-1-amine
CID 115575834
N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine
CID 114148978

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine (CID 102640890) is 2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine is C=CC(C)(CNCCC)Cc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine?
The InChIKey is AMTPSEVUJMZTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-4-10-18-13-17(3,5-2)11-14-12-19-16-9-7-6-8-15(14)16/h5-9,12,18H,2,4,10-11,13H2,1,3H3.
What are the key properties of 2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine?
2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine has a molecular weight of 273.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 102640890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).