4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline

C12H12BrNOS — CID 61026935

IUPAC4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline
SMILESCNc1ccc(OCc2csc(Br)c2)cc1
InChIInChI=1S/C12H12BrNOS/c1-14-10-2-4-11(5-3-10)15-7-9-6-12(13)16-8-9/h2-6,8,14H,7H2,1H3
InChIKeyGEJSHIKBPLWQQJ-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.13
Rot. Bonds4

About 4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline

4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline (PubChem CID 61026935) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is 4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline.

Molecular Properties

Compound Name4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline
PubChem CID61026935
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline
SMILESCNc1ccc(OCc2csc(Br)c2)cc1
InChIInChI=1S/C12H12BrNOS/c1-14-10-2-4-11(5-3-10)15-7-9-6-12(13)16-8-9/h2-6,8,14H,7H2,1H3
InChIKeyGEJSHIKBPLWQQJ-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline
CID 79708992
N-methyl-4-phenylmethoxyaniline;hydrochloride
CID 75481675
N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]aniline
CID 39205098
4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid
CID 107671239
4-[(3-methoxyphenyl)methoxy]-N-methylaniline
CID 39205064
N-methyl-4-(thiophen-2-ylmethoxy)aniline
CID 61027856
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-N-methylaniline
CID 55136719
2-bromo-4-(butoxymethyl)thiophene
CID 123709365
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)phenoxy]ethanamine
CID 62462077
2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione
CID 67471932
4-[[4-(methylamino)phenoxy]methyl]benzamide
CID 54908957

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline?
The IUPAC name of 4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline (CID 61026935) is 4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline.
What is the SMILES notation for 4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline?
The canonical SMILES for 4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline is CNc1ccc(OCc2csc(Br)c2)cc1.
What is the InChIKey of 4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline?
The InChIKey is GEJSHIKBPLWQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-14-10-2-4-11(5-3-10)15-7-9-6-12(13)16-8-9/h2-6,8,14H,7H2,1H3.
What are the key properties of 4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline?
4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline has a molecular weight of 298.21 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline is sourced from PubChem (CID 61026935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).