methyl 2-[1-(3-bromophenyl)ethylamino]butanoate

C13H18BrNO2 — CID 113292365

IUPACmethyl 2-[1-(3-bromophenyl)ethylamino]butanoate
SMILESCCC(NC(C)c1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C13H18BrNO2/c1-4-12(13(16)17-3)15-9(2)10-6-5-7-11(14)8-10/h5-9,12,15H,4H2,1-3H3
InChIKeyTUYKJHZPLZZSAL-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.05
Rot. Bonds5

About methyl 2-[1-(3-bromophenyl)ethylamino]butanoate

methyl 2-[1-(3-bromophenyl)ethylamino]butanoate (PubChem CID 113292365) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 2-[1-(3-bromophenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-(3-bromophenyl)ethylamino]butanoate
PubChem CID113292365
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 2-[1-(3-bromophenyl)ethylamino]butanoate
SMILESCCC(NC(C)c1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C13H18BrNO2/c1-4-12(13(16)17-3)15-9(2)10-6-5-7-11(14)8-10/h5-9,12,15H,4H2,1-3H3
InChIKeyTUYKJHZPLZZSAL-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R)-1-(3-bromophenyl)ethyl]amino]butanamide
CID 81382347
methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
CID 113292653
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
methyl 2-(3-bromophenyl)-2-(butan-2-ylamino)acetate
CID 54908509
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
CID 83041861
methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 115353213
methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
CID 115320207
methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 115353559
(2S)-2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-phenylacetamide
CID 35643780
2-[1-(3-bromophenyl)ethylamino]-2-phenylacetamide
CID 56811839
(3R)-3-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanamide
CID 96528244
2-[1-(3-bromophenyl)ethylamino]-N-butan-2-ylpropanamide
CID 60744879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-bromophenyl)ethylamino]butanoate?
The IUPAC name of methyl 2-[1-(3-bromophenyl)ethylamino]butanoate (CID 113292365) is methyl 2-[1-(3-bromophenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 2-[1-(3-bromophenyl)ethylamino]butanoate?
The canonical SMILES for methyl 2-[1-(3-bromophenyl)ethylamino]butanoate is CCC(NC(C)c1cccc(Br)c1)C(=O)OC.
What is the InChIKey of methyl 2-[1-(3-bromophenyl)ethylamino]butanoate?
The InChIKey is TUYKJHZPLZZSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-12(13(16)17-3)15-9(2)10-6-5-7-11(14)8-10/h5-9,12,15H,4H2,1-3H3.
What are the key properties of methyl 2-[1-(3-bromophenyl)ethylamino]butanoate?
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate has a molecular weight of 300.20 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-bromophenyl)ethylamino]butanoate is sourced from PubChem (CID 113292365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).