2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline

C13H20BrNO2 — CID 114228239

IUPAC2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline
SMILESCOc1ccc(Br)c(NC(C)C(C)(C)OC)c1
InChIInChI=1S/C13H20BrNO2/c1-9(13(2,3)17-5)15-12-8-10(16-4)6-7-11(12)14/h6-9,15H,1-5H3
InChIKeyIZVHUQLCCQEQNC-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.68
Rot. Bonds5

About 2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline

2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline (PubChem CID 114228239) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline
PubChem CID114228239
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline
SMILESCOc1ccc(Br)c(NC(C)C(C)(C)OC)c1
InChIInChI=1S/C13H20BrNO2/c1-9(13(2,3)17-5)15-12-8-10(16-4)6-7-11(12)14/h6-9,15H,1-5H3
InChIKeyIZVHUQLCCQEQNC-UHFFFAOYSA-N
XLogP3.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
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2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
CID 77069907
4-amino-N-(2-bromo-5-methoxyphenyl)-2-methylbutanamide
CID 80545007
2,6-dibromo-4-[(2-bromo-5-methoxyanilino)methyl]phenol
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2-bromo-N-[[4-(difluoromethyl)phenyl]methyl]-5-methoxyaniline
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CID 113250998
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CID 82892845

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline?
The IUPAC name of 2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline (CID 114228239) is 2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline.
What is the SMILES notation for 2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline?
The canonical SMILES for 2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline is COc1ccc(Br)c(NC(C)C(C)(C)OC)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline?
The InChIKey is IZVHUQLCCQEQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9(13(2,3)17-5)15-12-8-10(16-4)6-7-11(12)14/h6-9,15H,1-5H3.
What are the key properties of 2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline?
2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline has a molecular weight of 302.21 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline is sourced from PubChem (CID 114228239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).