3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine

C17H25NS — CID 81147183

IUPAC3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(C)C(C)c1cccc2ccsc12
InChIInChI=1S/C17H25NS/c1-12(2)10-18-11-13(3)14(4)16-7-5-6-15-8-9-19-17(15)16/h5-9,12-14,18H,10-11H2,1-4H3
InChIKeyKIHCNJKUUUATSS-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.89
Rot. Bonds6

About 3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine

3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 81147183) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is 3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID81147183
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(C)C(C)c1cccc2ccsc12
InChIInChI=1S/C17H25NS/c1-12(2)10-18-11-13(3)14(4)16-7-5-6-15-8-9-19-17(15)16/h5-9,12-14,18H,10-11H2,1-4H3
InChIKeyKIHCNJKUUUATSS-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine (CID 81147183) is 3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCC(C)C(C)c1cccc2ccsc12.
What is the InChIKey of 3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is KIHCNJKUUUATSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-12(2)10-18-11-13(3)14(4)16-7-5-6-15-8-9-19-17(15)16/h5-9,12-14,18H,10-11H2,1-4H3.
What are the key properties of 3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine?
3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 275.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-7-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81147183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).