4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline

C17H17NS — CID 22998418

IUPAC4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(Cc2cc3ccccc3s2)cc1
InChIInChI=1S/C17H17NS/c1-18(2)15-9-7-13(8-10-15)11-16-12-14-5-3-4-6-17(14)19-16/h3-10,12H,11H2,1-2H3
InChIKeyPAGQDVKOQSRCSR-UHFFFAOYSA-N
MW267.40 g/mol
LogP4.56
Rot. Bonds3

About 4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline

4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline (PubChem CID 22998418) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline
PubChem CID22998418
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(Cc2cc3ccccc3s2)cc1
InChIInChI=1S/C17H17NS/c1-18(2)15-9-7-13(8-10-15)11-16-12-14-5-3-4-6-17(14)19-16/h3-10,12H,11H2,1-2H3
InChIKeyPAGQDVKOQSRCSR-UHFFFAOYSA-N
XLogP4.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline?
The IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline (CID 22998418) is 4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline?
The canonical SMILES for 4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline is CN(C)c1ccc(Cc2cc3ccccc3s2)cc1.
What is the InChIKey of 4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline?
The InChIKey is PAGQDVKOQSRCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-18(2)15-9-7-13(8-10-15)11-16-12-14-5-3-4-6-17(14)19-16/h3-10,12H,11H2,1-2H3.
What are the key properties of 4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline?
4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline has a molecular weight of 267.40 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-ylmethyl)-N,N-dimethylaniline is sourced from PubChem (CID 22998418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).