ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate

C13H18BrNO2 — CID 44890952

IUPACethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate
SMILESCCOC(=O)C(CNC)Cc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-17-13(16)11(9-15-2)7-10-5-4-6-12(14)8-10/h4-6,8,11,15H,3,7,9H2,1-2H3
InChIKeyKULGTGIAOZLSEB-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.39
Rot. Bonds6

About ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate

ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate (PubChem CID 44890952) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate
PubChem CID44890952
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nameethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate
SMILESCCOC(=O)C(CNC)Cc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-17-13(16)11(9-15-2)7-10-5-4-6-12(14)8-10/h4-6,8,11,15H,3,7,9H2,1-2H3
InChIKeyKULGTGIAOZLSEB-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[(3-methoxyphenyl)methyl]-3-(methylamino)propanoate
CID 25418419
ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate
CID 129383991
2-[(3-bromophenyl)methyl]pentanoyl chloride
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ethyl 2-[(3-bromophenyl)methylamino]butanoate
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ethyl 2-[(3-bromophenyl)methoxy]propanoate
CID 82827861
2-[(3-bromophenyl)methyl]-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433677
2-[(3-bromophenyl)methyl]-N-[2-(methylamino)propyl]butanamide;hydrochloride
CID 120829194
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144
ethyl 2-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388
ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
CID 129395805
2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine
CID 63522281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate?
The IUPAC name of ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate (CID 44890952) is ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate.
What is the SMILES notation for ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate?
The canonical SMILES for ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate is CCOC(=O)C(CNC)Cc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate?
The InChIKey is KULGTGIAOZLSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-17-13(16)11(9-15-2)7-10-5-4-6-12(14)8-10/h4-6,8,11,15H,3,7,9H2,1-2H3.
What are the key properties of ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate?
ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate has a molecular weight of 300.20 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate is sourced from PubChem (CID 44890952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).