[2-amino-3-(4-bromophenyl)propyl] propanoate

C12H16BrNO2 — CID 151801688

IUPAC[2-amino-3-(4-bromophenyl)propyl] propanoate
SMILESCCC(=O)OCC(N)Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-2-12(15)16-8-11(14)7-9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3
InChIKeyRYSZSZXLBRNBNY-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.27
Rot. Bonds5

About [2-amino-3-(4-bromophenyl)propyl] propanoate

[2-amino-3-(4-bromophenyl)propyl] propanoate (PubChem CID 151801688) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is [2-amino-3-(4-bromophenyl)propyl] propanoate.

Molecular Properties

Compound Name[2-amino-3-(4-bromophenyl)propyl] propanoate
PubChem CID151801688
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name[2-amino-3-(4-bromophenyl)propyl] propanoate
SMILESCCC(=O)OCC(N)Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-2-12(15)16-8-11(14)7-9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3
InChIKeyRYSZSZXLBRNBNY-UHFFFAOYSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
CID 126659714
2-amino-1-(4-bromophenyl)pentan-3-one
CID 77428237
(2S)-1-(4-bromophenyl)pentan-2-amine
CID 104932340
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380
1-(4-bromophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214570
3-amino-4-(4-bromophenyl)butan-1-ol;hydrochloride
CID 69162278
(2R)-2-amino-3-(4-bromophenyl)propanoyl iodide
CID 90069243
1-(4-bromophenyl)-3-methoxypentan-2-amine
CID 116715134
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(4-bromophenyl)propyl] propanoate?
The IUPAC name of [2-amino-3-(4-bromophenyl)propyl] propanoate (CID 151801688) is [2-amino-3-(4-bromophenyl)propyl] propanoate.
What is the SMILES notation for [2-amino-3-(4-bromophenyl)propyl] propanoate?
The canonical SMILES for [2-amino-3-(4-bromophenyl)propyl] propanoate is CCC(=O)OCC(N)Cc1ccc(Br)cc1.
What is the InChIKey of [2-amino-3-(4-bromophenyl)propyl] propanoate?
The InChIKey is RYSZSZXLBRNBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-12(15)16-8-11(14)7-9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3.
What are the key properties of [2-amino-3-(4-bromophenyl)propyl] propanoate?
[2-amino-3-(4-bromophenyl)propyl] propanoate has a molecular weight of 286.17 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(4-bromophenyl)propyl] propanoate is sourced from PubChem (CID 151801688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).