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

C15H22BrNO3 — CID 83049346

IUPAC2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(Br)cc1CC(N)CC)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-3-5-14(15(18)19)20-13-7-6-11(16)8-10(13)9-12(17)4-2/h6-8,12,14H,3-5,9,17H2,1-2H3,(H,18,19)
InChIKeyJNBHIJMZACJMJY-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.36
Rot. Bonds8

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

2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid (PubChem CID 83049346) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
PubChem CID83049346
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(Br)cc1CC(N)CC)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-3-5-14(15(18)19)20-13-7-6-11(16)8-10(13)9-12(17)4-2/h6-8,12,14H,3-5,9,17H2,1-2H3,(H,18,19)
InChIKeyJNBHIJMZACJMJY-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

Analyze 2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-aminobutyl)-4-bromophenoxy]butanamide
CID 62900256
2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83048752
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
CID 102947307
2-[2-(2-aminopropyl)-4-methylphenoxy]pentanoic acid
CID 83048867
2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
CID 107739980
2-[[2-(2-aminobutyl)-6-methyl-3-pyridinyl]oxy]pentanoic acid
CID 83049348
2-[2-(2-aminobutyl)phenoxy]butanoic acid
CID 64661989
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]butanoate
CID 64663407
1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid?
The IUPAC name of 2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid (CID 83049346) is 2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid?
The canonical SMILES for 2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid is CCCC(Oc1ccc(Br)cc1CC(N)CC)C(=O)O.
What is the InChIKey of 2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid?
The InChIKey is JNBHIJMZACJMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-5-14(15(18)19)20-13-7-6-11(16)8-10(13)9-12(17)4-2/h6-8,12,14H,3-5,9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid?
2-[2-(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-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid is sourced from PubChem (CID 83049346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).