N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine

C13H19NS — CID 81300725

IUPACN-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC(C)C(C)NC1CSc2ccccc21
InChIInChI=1S/C13H19NS/c1-9(2)10(3)14-12-8-15-13-7-5-4-6-11(12)13/h4-7,9-10,12,14H,8H2,1-3H3
InChIKeyNBJFHYSGAAKPCC-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.47
Rot. Bonds3

About N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine

N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 81300725) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID81300725
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC(C)C(C)NC1CSc2ccccc21
InChIInChI=1S/C13H19NS/c1-9(2)10(3)14-12-8-15-13-7-5-4-6-11(12)13/h4-7,9-10,12,14H,8H2,1-3H3
InChIKeyNBJFHYSGAAKPCC-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine (CID 81300725) is N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine is CC(C)C(C)NC1CSc2ccccc21.
What is the InChIKey of N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is NBJFHYSGAAKPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-9(2)10(3)14-12-8-15-13-7-5-4-6-11(12)13/h4-7,9-10,12,14H,8H2,1-3H3.
What are the key properties of N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 221.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 81300725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).