ethyl 2-[(3-bromophenyl)methylamino]butanoate

C13H18BrNO2 — CID 64669533

IUPACethyl 2-[(3-bromophenyl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-12(13(16)17-4-2)15-9-10-6-5-7-11(14)8-10/h5-8,12,15H,3-4,9H2,1-2H3
InChIKeyIEEKKIBGIXXATQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.88
Rot. Bonds6

About ethyl 2-[(3-bromophenyl)methylamino]butanoate

ethyl 2-[(3-bromophenyl)methylamino]butanoate (PubChem CID 64669533) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is ethyl 2-[(3-bromophenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(3-bromophenyl)methylamino]butanoate
PubChem CID64669533
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nameethyl 2-[(3-bromophenyl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-12(13(16)17-4-2)15-9-10-6-5-7-11(14)8-10/h5-8,12,15H,3-4,9H2,1-2H3
InChIKeyIEEKKIBGIXXATQ-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(3-methylphenyl)methylamino]butanoate
CID 64669137
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136
2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
CID 5005575
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
N-[(3-bromophenyl)methyl]butan-2-amine
CID 4717076
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
ethyl 2-[(3-bromophenyl)methoxy]propanoate
CID 82827861
N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride
CID 17291404
ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate
CID 44890952
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromophenyl)methylamino]butanoate?
The IUPAC name of ethyl 2-[(3-bromophenyl)methylamino]butanoate (CID 64669533) is ethyl 2-[(3-bromophenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 2-[(3-bromophenyl)methylamino]butanoate?
The canonical SMILES for ethyl 2-[(3-bromophenyl)methylamino]butanoate is CCOC(=O)C(CC)NCc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[(3-bromophenyl)methylamino]butanoate?
The InChIKey is IEEKKIBGIXXATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-12(13(16)17-4-2)15-9-10-6-5-7-11(14)8-10/h5-8,12,15H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-[(3-bromophenyl)methylamino]butanoate?
ethyl 2-[(3-bromophenyl)methylamino]butanoate has a molecular weight of 300.20 g/mol, XLogP of 2.88, 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)methylamino]butanoate is sourced from PubChem (CID 64669533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).