ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate

C15H22BrNO3 — CID 106675965

IUPACethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)(C)OC)Nc1ccccc1Br
InChIInChI=1S/C15H22BrNO3/c1-5-20-14(18)13(10-15(2,3)19-4)17-12-9-7-6-8-11(12)16/h6-9,13,17H,5,10H2,1-4H3
InChIKeyMIGLRHWDHKUJAO-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.61
Rot. Bonds7

About ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate

ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate (PubChem CID 106675965) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate
PubChem CID106675965
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Nameethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)(C)OC)Nc1ccccc1Br
InChIInChI=1S/C15H22BrNO3/c1-5-20-14(18)13(10-15(2,3)19-4)17-12-9-7-6-8-11(12)16/h6-9,13,17H,5,10H2,1-4H3
InChIKeyMIGLRHWDHKUJAO-UHFFFAOYSA-N
XLogP3.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-methoxy-4-methyl-2-(2-methylanilino)pentanoate
CID 106675948
ethyl 2-(2-bromoanilino)pentanoate
CID 54890587
ethyl 4-methoxy-4-methyl-2-(3-methylanilino)pentanoate
CID 106675959
ethyl 2-(3-bromo-2-methylanilino)butanoate
CID 107633694
ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate
CID 106676058
ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366646
ethyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890505
2-(2-bromoanilino)-N'-methylbutanediamide
CID 66426720
ethyl 2-(2-methylanilino)pent-4-enoate
CID 132607090
ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
CID 103234400
ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate
CID 104656019
ethyl 3,3-dimethyl-2-(2-methylanilino)butanoate
CID 61324566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate?
The IUPAC name of ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate (CID 106675965) is ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate?
The canonical SMILES for ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate is CCOC(=O)C(CC(C)(C)OC)Nc1ccccc1Br.
What is the InChIKey of ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate?
The InChIKey is MIGLRHWDHKUJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-5-20-14(18)13(10-15(2,3)19-4)17-12-9-7-6-8-11(12)16/h6-9,13,17H,5,10H2,1-4H3.
What are the key properties of ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate?
ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate has a molecular weight of 344.25 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate is sourced from PubChem (CID 106675965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).