ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate

C14H20BrNO3 — CID 116502034

IUPACethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
SMILESCCOC(=O)C(Nc1ccc(Br)cc1)C(C)COC
InChIInChI=1S/C14H20BrNO3/c1-4-19-14(17)13(10(2)9-18-3)16-12-7-5-11(15)6-8-12/h5-8,10,13,16H,4,9H2,1-3H3
InChIKeyYBXCVGJCEFQVRC-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.08
Rot. Bonds7

About ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate

ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate (PubChem CID 116502034) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
PubChem CID116502034
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Nameethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
SMILESCCOC(=O)C(Nc1ccc(Br)cc1)C(C)COC
InChIInChI=1S/C14H20BrNO3/c1-4-19-14(17)13(10(2)9-18-3)16-12-7-5-11(15)6-8-12/h5-8,10,13,16H,4,9H2,1-3H3
InChIKeyYBXCVGJCEFQVRC-UHFFFAOYSA-N
XLogP3.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromoanilino)-3-methylpentanoate
CID 61319158
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl 2-(3-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502017
methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116501974
2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502018
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293
ethyl 2-(4-methylanilino)-3-nitrobutanoate
CID 135044447
ethyl 2-(4-bromoanilino)-2-(2-methylphenyl)acetate
CID 60993848
4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid
CID 116502022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate (CID 116502034) is ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate is CCOC(=O)C(Nc1ccc(Br)cc1)C(C)COC.
What is the InChIKey of ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate?
The InChIKey is YBXCVGJCEFQVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-4-19-14(17)13(10(2)9-18-3)16-12-7-5-11(15)6-8-12/h5-8,10,13,16H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate?
ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate has a molecular weight of 330.22 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate is sourced from PubChem (CID 116502034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).