ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate

C19H22BrNO2 — CID 135018552

IUPACethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)Cc1ccccc1Br
InChIInChI=1S/C19H22BrNO2/c1-2-23-19(22)12-13-21(14-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)20/h3-11H,2,12-15H2,1H3
InChIKeyJGQMFVBMTGVRNE-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.40
Rot. Bonds8

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

ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate (PubChem CID 135018552) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate
PubChem CID135018552
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC Nameethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)Cc1ccccc1Br
InChIInChI=1S/C19H22BrNO2/c1-2-23-19(22)12-13-21(14-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)20/h3-11H,2,12-15H2,1H3
InChIKeyJGQMFVBMTGVRNE-UHFFFAOYSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Methyl3-(dibenzylamino)propanoate
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methyl (2R)-3-(dibenzylamino)-2-fluoro-2-methylpropanoate
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CID 9879423
Methyl 3-(dibenzylamino)-2-fluoropropanoate
CID 22178371
Ethyl 3-(dibenzylamino)-2-fluoropropanoate
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(R)-ethyl 3-(dibenzylamino)-2-fluoropropanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate (CID 135018552) is ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)Cc1ccccc1Br.
What is the InChIKey of ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate?
The InChIKey is JGQMFVBMTGVRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2/c1-2-23-19(22)12-13-21(14-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)20/h3-11H,2,12-15H2,1H3.
What are the key properties of ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate?
ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate has a molecular weight of 376.29 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate is sourced from PubChem (CID 135018552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).