1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine

C17H25NS — CID 43497197

IUPAC1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)C)c1csc2ccccc12
InChIInChI=1S/C17H25NS/c1-5-10-18-15(11-17(2,3)4)14-12-19-16-9-7-6-8-13(14)16/h6-9,12,15,18H,5,10-11H2,1-4H3
InChIKeyZKORZQWWXROCCF-UHFFFAOYSA-N
MW275.46 g/mol
LogP5.38
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine

1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 43497197) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine
PubChem CID43497197
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)C)c1csc2ccccc12
InChIInChI=1S/C17H25NS/c1-5-10-18-15(11-17(2,3)4)14-12-19-16-9-7-6-8-13(14)16/h6-9,12,15,18H,5,10-11H2,1-4H3
InChIKeyZKORZQWWXROCCF-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-3-yl)-N-propylpentan-1-amine
CID 43497176
N-[1-(1-benzothiophen-3-yl)-2-phenylethyl]propan-1-amine
CID 43497218
1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
CID 105037075
1-(1-benzothiophen-3-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 43492293
3,3-dimethyl-1-naphthalen-1-yl-N-propylbutan-1-amine
CID 63890250
1-(1-benzothiophen-3-yl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115860702
1-(1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 43492291
1-(1-benzothiophen-3-yl)-N-propylprop-2-yn-1-amine
CID 104995348
1-(1-benzothiophen-3-yl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 79660798
N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997505
N-[1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 43497207
methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699634

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine (CID 43497197) is 1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine is CCCNC(CC(C)(C)C)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is ZKORZQWWXROCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-5-10-18-15(11-17(2,3)4)14-12-19-16-9-7-6-8-13(14)16/h6-9,12,15,18H,5,10-11H2,1-4H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine?
1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 275.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 43497197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).