2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine

C19H19NS — CID 146497984

IUPAC2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine
SMILESCC12CC=CC=C1CC(c1ccc3ccccc3c1N)S2
InChIInChI=1S/C19H19NS/c1-19-11-5-4-7-14(19)12-17(21-19)16-10-9-13-6-2-3-8-15(13)18(16)20/h2-10,17H,11-12,20H2,1H3
InChIKeyZIUAQZJRDLFGPP-UHFFFAOYSA-N
MW293.44 g/mol
LogP5.24
Rot. Bonds1

About 2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine

2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine (PubChem CID 146497984) has the molecular formula C19H19NS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine.

Molecular Properties

Compound Name2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine
PubChem CID146497984
Molecular FormulaC19H19NS
Molecular Weight293.44 g/mol
Exact Mass293.12
IUPAC Name2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine
SMILESCC12CC=CC=C1CC(c1ccc3ccccc3c1N)S2
InChIInChI=1S/C19H19NS/c1-19-11-5-4-7-14(19)12-17(21-19)16-10-9-13-6-2-3-8-15(13)18(16)20/h2-10,17H,11-12,20H2,1H3
InChIKeyZIUAQZJRDLFGPP-UHFFFAOYSA-N
XLogP5.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.44
LogP ≤ 55.24
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 2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine?
The IUPAC name of 2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine (CID 146497984) is 2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine.
What is the SMILES notation for 2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine?
The canonical SMILES for 2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine is CC12CC=CC=C1CC(c1ccc3ccccc3c1N)S2.
What is the InChIKey of 2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine?
The InChIKey is ZIUAQZJRDLFGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NS/c1-19-11-5-4-7-14(19)12-17(21-19)16-10-9-13-6-2-3-8-15(13)18(16)20/h2-10,17H,11-12,20H2,1H3.
What are the key properties of 2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine?
2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine has a molecular weight of 293.44 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7a-methyl-3,7-dihydro-2H-1-benzothiophen-2-yl)naphthalen-1-amine is sourced from PubChem (CID 146497984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).