N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline

C16H20BrNOS — CID 43681244

IUPACN-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline
SMILESCOc1ccc(C(C)(C)C)cc1NCc1cc(Br)cs1
InChIInChI=1S/C16H20BrNOS/c1-16(2,3)11-5-6-15(19-4)14(7-11)18-9-13-8-12(17)10-20-13/h5-8,10,18H,9H2,1-4H3
InChIKeyAXQMUSAXLNEBGF-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.43
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline

N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline (PubChem CID 43681244) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline
PubChem CID43681244
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline
SMILESCOc1ccc(C(C)(C)C)cc1NCc1cc(Br)cs1
InChIInChI=1S/C16H20BrNOS/c1-16(2,3)11-5-6-15(19-4)14(7-11)18-9-13-8-12(17)10-20-13/h5-8,10,18H,9H2,1-4H3
InChIKeyAXQMUSAXLNEBGF-UHFFFAOYSA-N
XLogP5.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline
CID 43681233
N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline
CID 43699802
5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743418
5-tert-butyl-N-(furan-3-ylmethyl)-2-methoxyaniline
CID 55162228
5-tert-butyl-2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60687872
5-tert-butyl-N-[(5-ethylfuran-2-yl)methyl]-2-methoxyaniline
CID 63426533
5-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-methoxyaniline
CID 61060847
N-[(4-bromothiophen-2-yl)methyl]-2-methoxypyridin-3-amine
CID 43721999
N'-(5-tert-butyl-2-methoxyphenyl)ethane-1,2-diamine
CID 96672535
5-tert-butyl-2-methoxy-N-(1H-pyrrol-2-ylmethyl)aniline
CID 55060260
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-methoxyaniline
CID 61059947
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline
CID 28972860

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline (CID 43681244) is N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline is COc1ccc(C(C)(C)C)cc1NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline?
The InChIKey is AXQMUSAXLNEBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-16(2,3)11-5-6-15(19-4)14(7-11)18-9-13-8-12(17)10-20-13/h5-8,10,18H,9H2,1-4H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline?
N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline has a molecular weight of 354.31 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline is sourced from PubChem (CID 43681244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).