2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid

C13H18BrNO3 — CID 102947307

IUPAC2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
SMILESCCCC(Oc1cc(Br)ccc1[C@H](C)N)C(=O)O
InChIInChI=1S/C13H18BrNO3/c1-3-4-11(13(16)17)18-12-7-9(14)5-6-10(12)8(2)15/h5-8,11H,3-4,15H2,1-2H3,(H,16,17)/t8-,11?/m0/s1
InChIKeyXNHLJZXGSJHPEN-YMNIQAILSA-N
MW316.20 g/mol
LogP3.10
Rot. Bonds6

About 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid

2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid (PubChem CID 102947307) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
PubChem CID102947307
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
SMILESCCCC(Oc1cc(Br)ccc1[C@H](C)N)C(=O)O
InChIInChI=1S/C13H18BrNO3/c1-3-4-11(13(16)17)18-12-7-9(14)5-6-10(12)8(2)15/h5-8,11H,3-4,15H2,1-2H3,(H,16,17)/t8-,11?/m0/s1
InChIKeyXNHLJZXGSJHPEN-YMNIQAILSA-N
XLogP3.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine
CID 102946639
2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83049346
ethyl 2-[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]pentanoate
CID 83035515
ethyl 2-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83040549
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid
CID 83037676
2-[2-(1-aminoethyl)-5-bromophenoxy]acetamide
CID 102946264
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide
CID 78937476
(1S)-1-(4-bromo-2-pentan-2-yloxyphenyl)ethanol
CID 107892395
1-(4-bromo-2-pentan-2-yloxyphenyl)ethanol
CID 107892388
2-[2-(1-aminoethyl)-5-bromophenoxy]-N-(2-methoxyethyl)propanamide
CID 102946475
2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid
CID 78996826
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile
CID 102946884

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid?
The IUPAC name of 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid (CID 102947307) is 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid?
The canonical SMILES for 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid is CCCC(Oc1cc(Br)ccc1[C@H](C)N)C(=O)O.
What is the InChIKey of 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid?
The InChIKey is XNHLJZXGSJHPEN-YMNIQAILSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-4-11(13(16)17)18-12-7-9(14)5-6-10(12)8(2)15/h5-8,11H,3-4,15H2,1-2H3,(H,16,17)/t8-,11?/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid?
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid has a molecular weight of 316.20 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid is sourced from PubChem (CID 102947307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).