2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid

C15H22BrNO3 — CID 83048752

IUPAC2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(Br)c(CC(N)CC)c1)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-3-5-14(15(18)19)20-12-6-7-13(16)10(9-12)8-11(17)4-2/h6-7,9,11,14H,3-5,8,17H2,1-2H3,(H,18,19)
InChIKeySHICFNJSCIJOJE-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.36
Rot. Bonds8

About 2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid

2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid (PubChem CID 83048752) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
PubChem CID83048752
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(Br)c(CC(N)CC)c1)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-3-5-14(15(18)19)20-12-6-7-13(16)10(9-12)8-11(17)4-2/h6-7,9,11,14H,3-5,8,17H2,1-2H3,(H,18,19)
InChIKeySHICFNJSCIJOJE-UHFFFAOYSA-N
XLogP3.36
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83049346
2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
CID 107739980
1-(2-bromo-5-methoxyphenyl)pentan-2-amine
CID 65325502
1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine
CID 114476337
2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
CID 83037941
2-[[2-(2-aminobutyl)-6-methyl-3-pyridinyl]oxy]pentanoic acid
CID 83049348
2-(4-propan-2-ylphenoxy)pentanoic acid
CID 54792638
2-[4-(hydroxymethyl)phenoxy]pentanoic acid
CID 83037900
2-(3-fluoro-4-methylphenoxy)pentanoic acid
CID 107168408
2-(2-amino-4-methoxyphenoxy)pentanoic acid
CID 83037048

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid?
The IUPAC name of 2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid (CID 83048752) is 2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid.
What is the SMILES notation for 2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid?
The canonical SMILES for 2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid is CCCC(Oc1ccc(Br)c(CC(N)CC)c1)C(=O)O.
What is the InChIKey of 2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid?
The InChIKey is SHICFNJSCIJOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-5-14(15(18)19)20-12-6-7-13(16)10(9-12)8-11(17)4-2/h6-7,9,11,14H,3-5,8,17H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid?
2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid has a molecular weight of 344.25 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid is sourced from PubChem (CID 83048752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).