N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline

C18H19NOS — CID 63446774

IUPACN-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline
SMILESCOc1c(C)ccc(NCc2csc3ccccc23)c1C
InChIInChI=1S/C18H19NOS/c1-12-8-9-16(13(2)18(12)20-3)19-10-14-11-21-17-7-5-4-6-15(14)17/h4-9,11,19H,10H2,1-3H3
InChIKeyLYJQRIDRPCJRPV-UHFFFAOYSA-N
MW297.42 g/mol
LogP5.14
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline

N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline (PubChem CID 63446774) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline
PubChem CID63446774
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline
SMILESCOc1c(C)ccc(NCc2csc3ccccc23)c1C
InChIInChI=1S/C18H19NOS/c1-12-8-9-16(13(2)18(12)20-3)19-10-14-11-21-17-7-5-4-6-15(14)17/h4-9,11,19H,10H2,1-3H3
InChIKeyLYJQRIDRPCJRPV-UHFFFAOYSA-N
XLogP5.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
CID 62871686
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
CID 63440961
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
CID 103411269
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
CID 63449809
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
CID 63418536
1-[2-(1-benzothiophen-3-ylmethylamino)phenyl]ethanol
CID 62698299
N-[(2,6-difluorophenyl)methyl]-3-methoxy-2,4-dimethylaniline
CID 43738958
1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377092

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline (CID 63446774) is N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline is COc1c(C)ccc(NCc2csc3ccccc23)c1C.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline?
The InChIKey is LYJQRIDRPCJRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-12-8-9-16(13(2)18(12)20-3)19-10-14-11-21-17-7-5-4-6-15(14)17/h4-9,11,19H,10H2,1-3H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline?
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline has a molecular weight of 297.42 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline is sourced from PubChem (CID 63446774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).