N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline

C17H16BrNOS — CID 63449809

IUPACN-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
SMILESCOc1cc(Br)cc(C)c1NCc1csc2ccccc12
InChIInChI=1S/C17H16BrNOS/c1-11-7-13(18)8-15(20-2)17(11)19-9-12-10-21-16-6-4-3-5-14(12)16/h3-8,10,19H,9H2,1-2H3
InChIKeyNJVBUORTKJTPSC-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.59
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline

N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline (PubChem CID 63449809) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
PubChem CID63449809
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
SMILESCOc1cc(Br)cc(C)c1NCc1csc2ccccc12
InChIInChI=1S/C17H16BrNOS/c1-11-7-13(18)8-15(20-2)17(11)19-9-12-10-21-16-6-4-3-5-14(12)16/h3-8,10,19H,9H2,1-2H3
InChIKeyNJVBUORTKJTPSC-UHFFFAOYSA-N
XLogP5.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(2-bromophenyl)methyl]-2-methoxy-6-methylaniline
CID 55193869
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
CID 103411269
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile
CID 103745125
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol
CID 115951586
N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
CID 62871686
4-bromo-2-methoxy-6-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63315167
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline
CID 79420515
4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline
CID 54864304
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline
CID 63446774
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol
CID 115951587

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline (CID 63449809) is N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline is COc1cc(Br)cc(C)c1NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline?
The InChIKey is NJVBUORTKJTPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-11-7-13(18)8-15(20-2)17(11)19-9-12-10-21-16-6-4-3-5-14(12)16/h3-8,10,19H,9H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline?
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline has a molecular weight of 362.29 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline is sourced from PubChem (CID 63449809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).