methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate

C12H16BrNO3 — CID 107736764

IUPACmethyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate
SMILESCCN(CC(Br)C(=O)OC)c1cccc(O)c1
InChIInChI=1S/C12H16BrNO3/c1-3-14(8-11(13)12(16)17-2)9-5-4-6-10(15)7-9/h4-7,11,15H,3,8H2,1-2H3
InChIKeyAWLGEUOCECCATD-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate

methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate (PubChem CID 107736764) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate
PubChem CID107736764
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate
SMILESCCN(CC(Br)C(=O)OC)c1cccc(O)c1
InChIInChI=1S/C12H16BrNO3/c1-3-14(8-11(13)12(16)17-2)9-5-4-6-10(15)7-9/h4-7,11,15H,3,8H2,1-2H3
InChIKeyAWLGEUOCECCATD-UHFFFAOYSA-N
XLogP2.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate
CID 107736745
2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 107736755
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580
methyl N-ethyl-N-(3-hydroxyphenyl)carbamate
CID 107734186
methyl 2-(3-hydroxy-N-(1-methoxy-1-oxopropan-2-yl)anilino)propanoate
CID 19774442
ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate
CID 107736751
N-(4-aminophenyl)-2-(N-ethyl-3-hydroxyanilino)acetamide
CID 107733928
ethyl-(3-hydroxyphenyl)carbamic acid
CID 20544636
4-(N-ethyl-3-hydroxyanilino)butanoic acid
CID 103275044
N-ethyl-N-(3-hydroxyphenyl)-3-methylbutanamide
CID 107736260
(2S)-2-amino-N-(3-hydroxyphenyl)-N-methylbutanamide
CID 107734784
4-amino-N-ethyl-N-(3-hydroxyphenyl)-3-methoxybutanamide
CID 107735030

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate?
The IUPAC name of methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate (CID 107736764) is methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate is CCN(CC(Br)C(=O)OC)c1cccc(O)c1.
What is the InChIKey of methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate?
The InChIKey is AWLGEUOCECCATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-14(8-11(13)12(16)17-2)9-5-4-6-10(15)7-9/h4-7,11,15H,3,8H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate?
methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate has a molecular weight of 302.17 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate is sourced from PubChem (CID 107736764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).