N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline

C16H14ClNS — CID 63418536

IUPACN-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
SMILESCc1ccc(NCc2csc3ccccc23)cc1Cl
InChIInChI=1S/C16H14ClNS/c1-11-6-7-13(8-15(11)17)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10,18H,9H2,1H3
InChIKeyGQXDLVZQOVTWJN-UHFFFAOYSA-N
MW287.82 g/mol
LogP5.48
Rot. Bonds3

About N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline

N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline (PubChem CID 63418536) has the molecular formula C16H14ClNS and a molecular weight of 287.82 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
PubChem CID63418536
Molecular FormulaC16H14ClNS
Molecular Weight287.82 g/mol
Exact Mass287.05
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
SMILESCc1ccc(NCc2csc3ccccc23)cc1Cl
InChIInChI=1S/C16H14ClNS/c1-11-6-7-13(8-15(11)17)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10,18H,9H2,1H3
InChIKeyGQXDLVZQOVTWJN-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.82
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377092
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline
CID 65026198
N-(1-benzothiophen-3-ylmethyl)-2,6-dichloroaniline
CID 65468569
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
N-benzyl-3-chloro-4-methylaniline
CID 18778604
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
CID 55197503
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
CID 63440961
N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
CID 62699030
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
CID 63418316

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline (CID 63418536) is N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline is Cc1ccc(NCc2csc3ccccc23)cc1Cl.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline?
The InChIKey is GQXDLVZQOVTWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNS/c1-11-6-7-13(8-15(11)17)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10,18H,9H2,1H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline?
N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline has a molecular weight of 287.82 g/mol, XLogP of 5.48, 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)-3-chloro-4-methylaniline is sourced from PubChem (CID 63418536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).