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

C17H19NOS — CID 79315602

IUPACN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline
SMILESCOc1ccc(N(C)CC2Cc3ccccc3S2)cc1
InChIInChI=1S/C17H19NOS/c1-18(14-7-9-15(19-2)10-8-14)12-16-11-13-5-3-4-6-17(13)20-16/h3-10,16H,11-12H2,1-2H3
InChIKeyJMMMAOKIAPAGLV-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.85
Rot. Bonds4

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

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline (PubChem CID 79315602) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline
PubChem CID79315602
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline
SMILESCOc1ccc(N(C)CC2Cc3ccccc3S2)cc1
InChIInChI=1S/C17H19NOS/c1-18(14-7-9-15(19-2)10-8-14)12-16-11-13-5-3-4-6-17(13)20-16/h3-10,16H,11-12H2,1-2H3
InChIKeyJMMMAOKIAPAGLV-UHFFFAOYSA-N
XLogP3.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-N-methylbenzene-1,4-diamine
CID 79222368
N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine
CID 79221909
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-3-amine
CID 79319379
1-[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 79389543
methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 79228338
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine
CID 107466030
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethylpropan-2-amine
CID 79318825
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79315179
1-[[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]methyl]cyclopentan-1-ol
CID 114952497
2-[(3-methoxyphenyl)methoxymethyl]-2,3-dihydro-1-benzothiophene
CID 79403687
(1S)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81354541

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline (CID 79315602) is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline is COc1ccc(N(C)CC2Cc3ccccc3S2)cc1.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline?
The InChIKey is JMMMAOKIAPAGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-18(14-7-9-15(19-2)10-8-14)12-16-11-13-5-3-4-6-17(13)20-16/h3-10,16H,11-12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline?
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline has a molecular weight of 285.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline is sourced from PubChem (CID 79315602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).