4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine

C19H23NS — CID 68708204

IUPAC4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine
SMILESCc1cc2c(c(C)c1N)C(c1ccc(C(C)C)cc1)CS2
InChIInChI=1S/C19H23NS/c1-11(2)14-5-7-15(8-6-14)16-10-21-17-9-12(3)19(20)13(4)18(16)17/h5-9,11,16H,10,20H2,1-4H3
InChIKeyDROQJQYLDIHIGG-UHFFFAOYSA-N
MW297.47 g/mol
LogP5.25
Rot. Bonds2

About 4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine

4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine (PubChem CID 68708204) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is 4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine.

Molecular Properties

Compound Name4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine
PubChem CID68708204
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine
SMILESCc1cc2c(c(C)c1N)C(c1ccc(C(C)C)cc1)CS2
InChIInChI=1S/C19H23NS/c1-11(2)14-5-7-15(8-6-14)16-10-21-17-9-12(3)19(20)13(4)18(16)17/h5-9,11,16H,10,20H2,1-4H3
InChIKeyDROQJQYLDIHIGG-UHFFFAOYSA-N
XLogP5.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine?
The IUPAC name of 4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine (CID 68708204) is 4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine.
What is the SMILES notation for 4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine?
The canonical SMILES for 4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine is Cc1cc2c(c(C)c1N)C(c1ccc(C(C)C)cc1)CS2.
What is the InChIKey of 4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine?
The InChIKey is DROQJQYLDIHIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-11(2)14-5-7-15(8-6-14)16-10-21-17-9-12(3)19(20)13(4)18(16)17/h5-9,11,16H,10,20H2,1-4H3.
What are the key properties of 4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine?
4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine has a molecular weight of 297.47 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzothiophen-5-amine is sourced from PubChem (CID 68708204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).