3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid

C12H16BrNO2 — CID 81383676

IUPAC3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
SMILESCC(CC(=O)O)N[C@@H](C)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-8(7-12(15)16)14-9(2)10-5-3-4-6-11(10)13/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)/t8?,9-/m0/s1
InChIKeyKEEASWULOGDXTE-GKAPJAKFSA-N
MW286.17 g/mol
LogP2.96
Rot. Bonds5

About 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid

3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid (PubChem CID 81383676) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
PubChem CID81383676
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
SMILESCC(CC(=O)O)N[C@@H](C)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-8(7-12(15)16)14-9(2)10-5-3-4-6-11(10)13/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)/t8?,9-/m0/s1
InChIKeyKEEASWULOGDXTE-GKAPJAKFSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N-butan-2-ylpropanamide
CID 81383449
tert-butyl N-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]propyl]carbamate
CID 103390521
N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutan-2-yl]benzamide
CID 51195725
3-amino-N-[1-(2-bromophenyl)ethyl]butanamide
CID 60837651
2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-methylpropanamide
CID 81383906
N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine
CID 115893189
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine
CID 81383471
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine
CID 81383315
N-[(1S)-1-(2-bromophenyl)ethyl]-1-cyclopropylpropan-2-amine
CID 103906303
3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81383114
(3R)-3-(benzhydrylamino)butanoic acid
CID 69229544

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid?
The IUPAC name of 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid (CID 81383676) is 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid?
The canonical SMILES for 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid is CC(CC(=O)O)N[C@@H](C)c1ccccc1Br.
What is the InChIKey of 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid?
The InChIKey is KEEASWULOGDXTE-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(7-12(15)16)14-9(2)10-5-3-4-6-11(10)13/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)/t8?,9-/m0/s1.
What are the key properties of 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid?
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid is sourced from PubChem (CID 81383676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).