ethyl 2-(2-bromoanilino)pentanoate

C13H18BrNO2 — CID 54890587

IUPACethyl 2-(2-bromoanilino)pentanoate
SMILESCCCC(Nc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C13H18BrNO2/c1-3-7-12(13(16)17-4-2)15-11-9-6-5-8-10(11)14/h5-6,8-9,12,15H,3-4,7H2,1-2H3
InChIKeyPXBCAFPCMNWVBD-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.59
Rot. Bonds6

About ethyl 2-(2-bromoanilino)pentanoate

ethyl 2-(2-bromoanilino)pentanoate (PubChem CID 54890587) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is ethyl 2-(2-bromoanilino)pentanoate.

Molecular Properties

Compound Nameethyl 2-(2-bromoanilino)pentanoate
PubChem CID54890587
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nameethyl 2-(2-bromoanilino)pentanoate
SMILESCCCC(Nc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C13H18BrNO2/c1-3-7-12(13(16)17-4-2)15-11-9-6-5-8-10(11)14/h5-6,8-9,12,15H,3-4,7H2,1-2H3
InChIKeyPXBCAFPCMNWVBD-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate
CID 106675965
ethyl 2-(3-bromo-2-methylanilino)butanoate
CID 107633694
ethyl 2-(3-iodo-2-methylanilino)pentanoate
CID 114257341
ethyl 2-(2-methylanilino)nonanoate
CID 63523920
ethyl 2-(2-fluoroanilino)heptanoate
CID 54890514
ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
CID 83035937
ethyl 2-[(3-bromoquinolin-8-yl)amino]pentanoate
CID 116784288
2-N-(2-bromophenyl)pentane-1,2-diamine
CID 65385114
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
N-(2-bromophenyl)-2-propylpentanamide
CID 115532233
ethyl 2-(4-methoxy-2-methylanilino)pentanoate
CID 78964712
ethyl 2-(2-methylanilino)pent-4-enoate
CID 132607090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoanilino)pentanoate?
The IUPAC name of ethyl 2-(2-bromoanilino)pentanoate (CID 54890587) is ethyl 2-(2-bromoanilino)pentanoate.
What is the SMILES notation for ethyl 2-(2-bromoanilino)pentanoate?
The canonical SMILES for ethyl 2-(2-bromoanilino)pentanoate is CCCC(Nc1ccccc1Br)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-bromoanilino)pentanoate?
The InChIKey is PXBCAFPCMNWVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-7-12(13(16)17-4-2)15-11-9-6-5-8-10(11)14/h5-6,8-9,12,15H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(2-bromoanilino)pentanoate?
ethyl 2-(2-bromoanilino)pentanoate has a molecular weight of 300.20 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoanilino)pentanoate is sourced from PubChem (CID 54890587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).