4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline

C18H20N2S — CID 60704952

IUPAC4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCc2csc3ccccc23)cc1
InChIInChI=1S/C18H20N2S/c1-20(2)16-9-7-14(8-10-16)11-19-12-15-13-21-18-6-4-3-5-17(15)18/h3-10,13,19H,11-12H2,1-2H3
InChIKeyPJOSECFHTHLGKG-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.26
Rot. Bonds5

About 4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline

4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline (PubChem CID 60704952) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline
PubChem CID60704952
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCc2csc3ccccc23)cc1
InChIInChI=1S/C18H20N2S/c1-20(2)16-9-7-14(8-10-16)11-19-12-15-13-21-18-6-4-3-5-17(15)18/h3-10,13,19H,11-12H2,1-2H3
InChIKeyPJOSECFHTHLGKG-UHFFFAOYSA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)methanamine
CID 60704248
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
4-[[(2-bromophenyl)methylamino]methyl]-N,N-dimethylaniline
CID 28679649
N-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 62694134
N-(1-benzothiophen-3-ylmethyl)-1-thiophen-2-ylmethanamine
CID 60704292
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
N-(1-benzothiophen-3-ylmethyl)-1-(5-methylfuran-2-yl)methanamine
CID 60777708
N-(1-benzothiophen-3-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843966
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
1-(1-benzothiophen-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62848267
N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine
CID 66977939

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline (CID 60704952) is 4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline is CN(C)c1ccc(CNCc2csc3ccccc23)cc1.
What is the InChIKey of 4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline?
The InChIKey is PJOSECFHTHLGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-20(2)16-9-7-14(8-10-16)11-19-12-15-13-21-18-6-4-3-5-17(15)18/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of 4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline?
4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline has a molecular weight of 296.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 60704952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).