3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine

C19H21NOS — CID 22171167

IUPAC3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine
SMILESCNCCC(Oc1cccc2ccsc12)c1cccc(C)c1
InChIInChI=1S/C19H21NOS/c1-14-5-3-7-16(13-14)17(9-11-20-2)21-18-8-4-6-15-10-12-22-19(15)18/h3-8,10,12-13,17,20H,9,11H2,1-2H3
InChIKeyIOYBKZZZMGYBKH-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.94
Rot. Bonds6

About 3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine

3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine (PubChem CID 22171167) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine
PubChem CID22171167
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine
SMILESCNCCC(Oc1cccc2ccsc12)c1cccc(C)c1
InChIInChI=1S/C19H21NOS/c1-14-5-3-7-16(13-14)17(9-11-20-2)21-18-8-4-6-15-10-12-22-19(15)18/h3-8,10,12-13,17,20H,9,11H2,1-2H3
InChIKeyIOYBKZZZMGYBKH-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine?
The IUPAC name of 3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine (CID 22171167) is 3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine is CNCCC(Oc1cccc2ccsc12)c1cccc(C)c1.
What is the InChIKey of 3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine?
The InChIKey is IOYBKZZZMGYBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-14-5-3-7-16(13-14)17(9-11-20-2)21-18-8-4-6-15-10-12-22-19(15)18/h3-8,10,12-13,17,20H,9,11H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine?
3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine has a molecular weight of 311.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine is sourced from PubChem (CID 22171167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).