N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline

C14H16BrNOS — CID 115380178

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
SMILESCCOc1cc(C)ccc1NCc1sccc1Br
InChIInChI=1S/C14H16BrNOS/c1-3-17-13-8-10(2)4-5-12(13)16-9-14-11(15)6-7-18-14/h4-8,16H,3,9H2,1-2H3
InChIKeyRAWVRLXSIBNREM-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.83
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline

N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline (PubChem CID 115380178) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
PubChem CID115380178
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
SMILESCCOc1cc(C)ccc1NCc1sccc1Br
InChIInChI=1S/C14H16BrNOS/c1-3-17-13-8-10(2)4-5-12(13)16-9-14-11(15)6-7-18-14/h4-8,16H,3,9H2,1-2H3
InChIKeyRAWVRLXSIBNREM-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 115380179
N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
CID 115380053
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
CID 63490139
N-[2-[(2-ethoxy-4-methylanilino)methyl]thiophen-3-yl]acetamide
CID 66385169
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-methylaniline
CID 63488835
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 102834467
N-[(3-bromo-4-methylphenyl)methyl]-2-ethoxy-4-methylaniline
CID 105401396
2-ethoxy-4-methyl-N-(thiophen-3-ylmethyl)aniline
CID 54864631
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
CID 63488263
2-ethoxy-N-[(2-ethoxyphenyl)methyl]-4-methylaniline
CID 60935397
N-[(3,5-difluorophenyl)methyl]-2-ethoxy-4-methylaniline
CID 106528416
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline (CID 115380178) is N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline is CCOc1cc(C)ccc1NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline?
The InChIKey is RAWVRLXSIBNREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-3-17-13-8-10(2)4-5-12(13)16-9-14-11(15)6-7-18-14/h4-8,16H,3,9H2,1-2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline?
N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline has a molecular weight of 326.26 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline is sourced from PubChem (CID 115380178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).