4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline

C13H13BrClNOS — CID 79420515

IUPAC4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline
SMILESCOc1cc(Br)cc(C)c1NCc1cc(Cl)cs1
InChIInChI=1S/C13H13BrClNOS/c1-8-3-9(14)4-12(17-2)13(8)16-6-11-5-10(15)7-18-11/h3-5,7,16H,6H2,1-2H3
InChIKeyQQTAUSYRYRJTMV-UHFFFAOYSA-N
MW346.68 g/mol
LogP5.09
Rot. Bonds4

About 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline

4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline (PubChem CID 79420515) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline
PubChem CID79420515
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC Name4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline
SMILESCOc1cc(Br)cc(C)c1NCc1cc(Cl)cs1
InChIInChI=1S/C13H13BrClNOS/c1-8-3-9(14)4-12(17-2)13(8)16-6-11-5-10(15)7-18-11/h3-5,7,16H,6H2,1-2H3
InChIKeyQQTAUSYRYRJTMV-UHFFFAOYSA-N
XLogP5.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.68
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-2-methoxy-6-methylanilino)methyl]thiophene-3-carboxamide
CID 79613778
4-bromo-N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-6-methylaniline
CID 114452669
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510
4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline
CID 54864304
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
CID 63449809
4-bromo-N-[(2-bromophenyl)methyl]-2-methoxy-6-methylaniline
CID 55193869
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol
CID 115951587
2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline
CID 79420568
4-bromo-N-[(1-ethylimidazol-2-yl)methyl]-2-methoxy-6-methylaniline
CID 62352412
4-bromo-N-[(3-fluorophenyl)methyl]-2-methoxy-6-methylaniline
CID 54864255
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol
CID 115951586
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-2,6-dichloroaniline
CID 28992923

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline?
The IUPAC name of 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline (CID 79420515) is 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline.
What is the SMILES notation for 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline?
The canonical SMILES for 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline is COc1cc(Br)cc(C)c1NCc1cc(Cl)cs1.
What is the InChIKey of 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline?
The InChIKey is QQTAUSYRYRJTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c1-8-3-9(14)4-12(17-2)13(8)16-6-11-5-10(15)7-18-11/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline?
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline has a molecular weight of 346.68 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline is sourced from PubChem (CID 79420515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).