N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline

C16H20BrNOS — CID 43681233

IUPACN-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline
SMILESCOc1ccc(C(C)(C)C)cc1NCc1csc(Br)c1
InChIInChI=1S/C16H20BrNOS/c1-16(2,3)12-5-6-14(19-4)13(8-12)18-9-11-7-15(17)20-10-11/h5-8,10,18H,9H2,1-4H3
InChIKeyQPKHDCLTDJCRQC-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.43
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline

N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline (PubChem CID 43681233) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline
PubChem CID43681233
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline
SMILESCOc1ccc(C(C)(C)C)cc1NCc1csc(Br)c1
InChIInChI=1S/C16H20BrNOS/c1-16(2,3)12-5-6-14(19-4)13(8-12)18-9-11-7-15(17)20-10-11/h5-8,10,18H,9H2,1-4H3
InChIKeyQPKHDCLTDJCRQC-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

5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-methoxyaniline
CID 61059947
3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
CID 63742453
N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline
CID 43681244
5-tert-butyl-N-(furan-3-ylmethyl)-2-methoxyaniline
CID 55162228
5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline
CID 43229847
5-tert-butyl-2-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 43425876
5-tert-butyl-2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60687872
3-(5-tert-butyl-2-methoxyanilino)propane-1-thiol
CID 115224564
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
N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
CID 43646990
5-tert-butyl-N-[(5-ethylfuran-2-yl)methyl]-2-methoxyaniline
CID 63426533

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline (CID 43681233) is N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline is COc1ccc(C(C)(C)C)cc1NCc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline?
The InChIKey is QPKHDCLTDJCRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-16(2,3)12-5-6-14(19-4)13(8-12)18-9-11-7-15(17)20-10-11/h5-8,10,18H,9H2,1-4H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline?
N-[(5-bromothiophen-3-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-[(5-bromothiophen-3-yl)methyl]-5-tert-butyl-2-methoxyaniline is sourced from PubChem (CID 43681233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).