ethyl 2-(4-bromoanilino)-3-methylpentanoate

C14H20BrNO2 — CID 61319158

IUPACethyl 2-(4-bromoanilino)-3-methylpentanoate
SMILESCCOC(=O)C(Nc1ccc(Br)cc1)C(C)CC
InChIInChI=1S/C14H20BrNO2/c1-4-10(3)13(14(17)18-5-2)16-12-8-6-11(15)7-9-12/h6-10,13,16H,4-5H2,1-3H3
InChIKeyXYKFHRLGLSNLBP-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.84
Rot. Bonds6

About ethyl 2-(4-bromoanilino)-3-methylpentanoate

ethyl 2-(4-bromoanilino)-3-methylpentanoate (PubChem CID 61319158) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-3-methylpentanoate
PubChem CID61319158
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Nameethyl 2-(4-bromoanilino)-3-methylpentanoate
SMILESCCOC(=O)C(Nc1ccc(Br)cc1)C(C)CC
InChIInChI=1S/C14H20BrNO2/c1-4-10(3)13(14(17)18-5-2)16-12-8-6-11(15)7-9-12/h6-10,13,16H,4-5H2,1-3H3
InChIKeyXYKFHRLGLSNLBP-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
CID 116502034
ethyl 2-(4-methylanilino)-3-nitrobutanoate
CID 135044447
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
2-(4-bromoanilino)-3-ethylpentanoic acid
CID 61318709
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293
ethyl 2-(4-bromoanilino)-2-(2-methylphenyl)acetate
CID 60993848
ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate
CID 79050057
ethyl 4-methyl-2-(4-methylanilino)-3-oxopentanoate
CID 150983092
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromoanilino)-3-methylpentanoate?
The IUPAC name of ethyl 2-(4-bromoanilino)-3-methylpentanoate (CID 61319158) is ethyl 2-(4-bromoanilino)-3-methylpentanoate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-3-methylpentanoate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-3-methylpentanoate is CCOC(=O)C(Nc1ccc(Br)cc1)C(C)CC.
What is the InChIKey of ethyl 2-(4-bromoanilino)-3-methylpentanoate?
The InChIKey is XYKFHRLGLSNLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-10(3)13(14(17)18-5-2)16-12-8-6-11(15)7-9-12/h6-10,13,16H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-bromoanilino)-3-methylpentanoate?
ethyl 2-(4-bromoanilino)-3-methylpentanoate has a molecular weight of 314.22 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-3-methylpentanoate is sourced from PubChem (CID 61319158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).