ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate

C15H20BrNO3 — CID 63046063

IUPACethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-3-19-15(18)10(2)20-14-7-4-11(8-13(14)16)9-17-12-5-6-12/h4,7-8,10,12,17H,3,5-6,9H2,1-2H3
InChIKeyOYQWEMCDQOITBU-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.03
Rot. Bonds7

About ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate

ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate (PubChem CID 63046063) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate
PubChem CID63046063
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nameethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-3-19-15(18)10(2)20-14-7-4-11(8-13(14)16)9-17-12-5-6-12/h4,7-8,10,12,17H,3,5-6,9H2,1-2H3
InChIKeyOYQWEMCDQOITBU-UHFFFAOYSA-N
XLogP3.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 63046576
ethyl 2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]propanoate
CID 107696451
N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762
ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate
CID 83232807
4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide
CID 63046064
N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 83155824
ethyl 2-[4-[(cyclopropylamino)methyl]phenoxy]pentanoate
CID 83034609
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
CID 29222775
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
ethyl 2-[[6-[(cyclopropylamino)methyl]-3-pyridinyl]oxy]propanoate
CID 79783450
N-[(3-bromo-4-methylphenyl)methyl]-4-propylcyclohexan-1-amine
CID 105401447
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide
CID 63045151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate (CID 63046063) is ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(CNC2CC2)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate?
The InChIKey is OYQWEMCDQOITBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-3-19-15(18)10(2)20-14-7-4-11(8-13(14)16)9-17-12-5-6-12/h4,7-8,10,12,17H,3,5-6,9H2,1-2H3.
What are the key properties of ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate?
ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate has a molecular weight of 342.23 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate is sourced from PubChem (CID 63046063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).