methyl 2-(4-bromo-2-ethylanilino)propanoate

C12H16BrNO2 — CID 81291826

IUPACmethyl 2-(4-bromo-2-ethylanilino)propanoate
SMILESCCc1cc(Br)ccc1NC(C)C(=O)OC
InChIInChI=1S/C12H16BrNO2/c1-4-9-7-10(13)5-6-11(9)14-8(2)12(15)16-3/h5-8,14H,4H2,1-3H3
InChIKeyYMBBJVKYTYIWDH-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.98
Rot. Bonds4

About methyl 2-(4-bromo-2-ethylanilino)propanoate

methyl 2-(4-bromo-2-ethylanilino)propanoate (PubChem CID 81291826) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-ethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-ethylanilino)propanoate
PubChem CID81291826
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 2-(4-bromo-2-ethylanilino)propanoate
SMILESCCc1cc(Br)ccc1NC(C)C(=O)OC
InChIInChI=1S/C12H16BrNO2/c1-4-9-7-10(13)5-6-11(9)14-8(2)12(15)16-3/h5-8,14H,4H2,1-3H3
InChIKeyYMBBJVKYTYIWDH-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-bromo-2-ethoxyanilino)propanoate
CID 175074340
3-(4-bromo-2-ethylanilino)butan-2-ol
CID 81292425
2-(4-bromo-2-ethylanilino)-N-phenylpropanamide
CID 81288532
4-bromo-2-ethyl-N-(5-methylhexan-2-yl)aniline
CID 81291618
4-bromo-2-ethyl-N-(2-methylpropyl)aniline
CID 81292281
2-amino-N-(4-bromo-2-ethylphenyl)acetamide;hydrochloride
CID 119291314
(2S)-2-amino-N-(4-bromo-2-ethylphenyl)butanamide;hydrochloride
CID 119291319
5-amino-N-(4-bromo-2-ethylphenyl)-4-methylpentanamide
CID 82687831
4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline
CID 81287491
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
CID 66174126
methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate
CID 114890050

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-ethylanilino)propanoate?
The IUPAC name of methyl 2-(4-bromo-2-ethylanilino)propanoate (CID 81291826) is methyl 2-(4-bromo-2-ethylanilino)propanoate.
What is the SMILES notation for methyl 2-(4-bromo-2-ethylanilino)propanoate?
The canonical SMILES for methyl 2-(4-bromo-2-ethylanilino)propanoate is CCc1cc(Br)ccc1NC(C)C(=O)OC.
What is the InChIKey of methyl 2-(4-bromo-2-ethylanilino)propanoate?
The InChIKey is YMBBJVKYTYIWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-4-9-7-10(13)5-6-11(9)14-8(2)12(15)16-3/h5-8,14H,4H2,1-3H3.
What are the key properties of methyl 2-(4-bromo-2-ethylanilino)propanoate?
methyl 2-(4-bromo-2-ethylanilino)propanoate has a molecular weight of 286.17 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-ethylanilino)propanoate is sourced from PubChem (CID 81291826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).