N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline

C17H17NO2S — CID 60962379

IUPACN-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2csc3ccccc23)cc1OC
InChIInChI=1S/C17H17NO2S/c1-19-15-8-7-13(9-16(15)20-2)18-10-12-11-21-17-6-4-3-5-14(12)17/h3-9,11,18H,10H2,1-2H3
InChIKeySJFHPVBMLBYNJM-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.53
Rot. Bonds5

About N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline

N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline (PubChem CID 60962379) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
PubChem CID60962379
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2csc3ccccc23)cc1OC
InChIInChI=1S/C17H17NO2S/c1-19-15-8-7-13(9-16(15)20-2)18-10-12-11-21-17-6-4-3-5-14(12)17/h3-9,11,18H,10H2,1-2H3
InChIKeySJFHPVBMLBYNJM-UHFFFAOYSA-N
XLogP4.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-(naphthalen-1-ylmethyl)aniline
CID 23769843
N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
CID 63418536
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
CID 103411269
1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377092
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
CID 63449809
3-[2-(3,4-dimethoxyphenyl)prop-2-enyl]-1-benzothiophene
CID 141154304
N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline
CID 65026198
N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
CID 62871686
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
CID 62699030
N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90062100
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline (CID 60962379) is N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline is COc1ccc(NCc2csc3ccccc23)cc1OC.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline?
The InChIKey is SJFHPVBMLBYNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-19-15-8-7-13(9-16(15)20-2)18-10-12-11-21-17-6-4-3-5-14(12)17/h3-9,11,18H,10H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline?
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline has a molecular weight of 299.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline is sourced from PubChem (CID 60962379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).