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

C17H17NS — CID 63418099

IUPACN-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
SMILESCc1ccc(NCc2csc3ccccc23)c(C)c1
InChIInChI=1S/C17H17NS/c1-12-7-8-16(13(2)9-12)18-10-14-11-19-17-6-4-3-5-15(14)17/h3-9,11,18H,10H2,1-2H3
InChIKeyHONCVHTYJAZXTQ-UHFFFAOYSA-N
MW267.40 g/mol
LogP5.13
Rot. Bonds3

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

N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline (PubChem CID 63418099) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
PubChem CID63418099
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
SMILESCc1ccc(NCc2csc3ccccc23)c(C)c1
InChIInChI=1S/C17H17NS/c1-12-7-8-16(13(2)9-12)18-10-14-11-19-17-6-4-3-5-15(14)17/h3-9,11,18H,10H2,1-2H3
InChIKeyHONCVHTYJAZXTQ-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
CID 63440961
N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
CID 62871686
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline
CID 63446774
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
CID 55197503
N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
CID 63418536
2,4-dimethyl-N-[(1-methylindol-3-yl)methyl]aniline
CID 107234529
1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377092
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
CID 107609618
3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile
CID 89379237
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
CID 63449809

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline (CID 63418099) is N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline is Cc1ccc(NCc2csc3ccccc23)c(C)c1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline?
The InChIKey is HONCVHTYJAZXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-12-7-8-16(13(2)9-12)18-10-14-11-19-17-6-4-3-5-15(14)17/h3-9,11,18H,10H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline?
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline has a molecular weight of 267.40 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline is sourced from PubChem (CID 63418099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).