ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate

C17H26BrNO2 — CID 63526210

IUPACethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate
SMILESCCOC(=O)C(CC)(CC(C)CC)Nc1ccc(Br)cc1
InChIInChI=1S/C17H26BrNO2/c1-5-13(4)12-17(6-2,16(20)21-7-3)19-15-10-8-14(18)9-11-15/h8-11,13,19H,5-7,12H2,1-4H3
InChIKeyOCVLFXWECDPYDL-UHFFFAOYSA-N
MW356.30 g/mol
LogP5.01
Rot. Bonds8

About ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate

ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate (PubChem CID 63526210) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate
PubChem CID63526210
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Nameethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate
SMILESCCOC(=O)C(CC)(CC(C)CC)Nc1ccc(Br)cc1
InChIInChI=1S/C17H26BrNO2/c1-5-13(4)12-17(6-2,16(20)21-7-3)19-15-10-8-14(18)9-11-15/h8-11,13,19H,5-7,12H2,1-4H3
InChIKeyOCVLFXWECDPYDL-UHFFFAOYSA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate
CID 63526029
2-anilino-2-ethyl-4-methylhexanamide
CID 54889196
ethyl 2-anilino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868091
ethyl 2-(cyclopropylamino)-2-ethyl-4-methylhexanoate
CID 60796428
ethyl 2-(4-bromoanilino)-2-cyclopropylpropanoate
CID 54890637
ethyl 2-(4-bromoanilino)-3-methylpentanoate
CID 61319158
methyl 2-ethyl-2-(4-methylanilino)butanoate
CID 54889628
ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
CID 64669154
methyl 2-ethyl-2-(2-methoxyanilino)-4-methylhexanoate
CID 60993162
2-benzyl-2-(4-bromoanilino)butanamide
CID 79008847
ethyl 2-(4-methoxyanilino)-2-propylpentanoate
CID 60991340
ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
CID 172883005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate?
The IUPAC name of ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate (CID 63526210) is ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate is CCOC(=O)C(CC)(CC(C)CC)Nc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate?
The InChIKey is OCVLFXWECDPYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-5-13(4)12-17(6-2,16(20)21-7-3)19-15-10-8-14(18)9-11-15/h8-11,13,19H,5-7,12H2,1-4H3.
What are the key properties of ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate?
ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate has a molecular weight of 356.30 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate is sourced from PubChem (CID 63526210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).