N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline

C16H20BrNO2S — CID 102830232

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline
SMILESCCOc1ccc(OCC)c(NCc2cc(Br)c(C)s2)c1
InChIInChI=1S/C16H20BrNO2S/c1-4-19-12-6-7-16(20-5-2)15(8-12)18-10-13-9-14(17)11(3)21-13/h6-9,18H,4-5,10H2,1-3H3
InChIKeyYJUVZPQESXVZOV-UHFFFAOYSA-N
MW370.31 g/mol
LogP5.23
Rot. Bonds7

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline (PubChem CID 102830232) has the molecular formula C16H20BrNO2S and a molecular weight of 370.31 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline
PubChem CID102830232
Molecular FormulaC16H20BrNO2S
Molecular Weight370.31 g/mol
Exact Mass369.04
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline
SMILESCCOc1ccc(OCC)c(NCc2cc(Br)c(C)s2)c1
InChIInChI=1S/C16H20BrNO2S/c1-4-19-12-6-7-16(20-5-2)15(8-12)18-10-13-9-14(17)11(3)21-13/h6-9,18H,4-5,10H2,1-3H3
InChIKeyYJUVZPQESXVZOV-UHFFFAOYSA-N
XLogP5.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.31
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
CID 102830088
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 102834467
5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743463
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 102833535
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 102834473
2,5-diethoxy-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657607
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,5-diethoxyaniline
CID 43524683
2,5-diethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696576
5-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylaniline
CID 102833355
ethyl 3-bromo-4-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102832187
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine
CID 106328072

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline (CID 102830232) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline is CCOc1ccc(OCC)c(NCc2cc(Br)c(C)s2)c1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline?
The InChIKey is YJUVZPQESXVZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2S/c1-4-19-12-6-7-16(20-5-2)15(8-12)18-10-13-9-14(17)11(3)21-13/h6-9,18H,4-5,10H2,1-3H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline has a molecular weight of 370.31 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline is sourced from PubChem (CID 102830232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).