4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine

C16H25NS — CID 79224662

IUPAC4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)CCC1Cc2ccccc2S1
InChIInChI=1S/C16H25NS/c1-3-10-17-12-13(2)8-9-15-11-14-6-4-5-7-16(14)18-15/h4-7,13,15,17H,3,8-12H2,1-2H3
InChIKeyZAOVJZXIDFIORX-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.12
Rot. Bonds7

About 4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine

4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine (PubChem CID 79224662) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
PubChem CID79224662
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)CCC1Cc2ccccc2S1
InChIInChI=1S/C16H25NS/c1-3-10-17-12-13(2)8-9-15-11-14-6-4-5-7-16(14)18-15/h4-7,13,15,17H,3,8-12H2,1-2H3
InChIKeyZAOVJZXIDFIORX-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine (CID 79224662) is 4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine is CCCNCC(C)CCC1Cc2ccccc2S1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine?
The InChIKey is ZAOVJZXIDFIORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-3-10-17-12-13(2)8-9-15-11-14-6-4-5-7-16(14)18-15/h4-7,13,15,17H,3,8-12H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine?
4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 79224662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).