2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid

C15H21Br2NO3 — CID 107739980

IUPAC2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
SMILESCCCC(Oc1c(Br)cc(CC(N)CC)cc1Br)C(=O)O
InChIInChI=1S/C15H21Br2NO3/c1-3-5-13(15(19)20)21-14-11(16)7-9(8-12(14)17)6-10(18)4-2/h7-8,10,13H,3-6,18H2,1-2H3,(H,19,20)
InChIKeyGXEUQCWPMBLCQB-UHFFFAOYSA-N
MW423.15 g/mol
LogP4.12
Rot. Bonds8

About 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid

2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid (PubChem CID 107739980) has the molecular formula C15H21Br2NO3 and a molecular weight of 423.15 g/mol. Its IUPAC name is 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
PubChem CID107739980
Molecular FormulaC15H21Br2NO3
Molecular Weight423.15 g/mol
Exact Mass420.99
IUPAC Name2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
SMILESCCCC(Oc1c(Br)cc(CC(N)CC)cc1Br)C(=O)O
InChIInChI=1S/C15H21Br2NO3/c1-3-5-13(15(19)20)21-14-11(16)7-9(8-12(14)17)6-10(18)4-2/h7-8,10,13H,3-6,18H2,1-2H3,(H,19,20)
InChIKeyGXEUQCWPMBLCQB-UHFFFAOYSA-N
XLogP4.12
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.15
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]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-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
CID 107739093
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid
CID 107742259
2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83048752
1-[3,5-dibromo-4-(difluoromethoxy)phenyl]butan-2-amine
CID 107739943
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83049346
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid
CID 83048971
2-[[2-(2-aminobutyl)-6-methyl-3-pyridinyl]oxy]pentanoic acid
CID 83049348
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid
CID 64667110

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid?
The IUPAC name of 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid (CID 107739980) is 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid.
What is the SMILES notation for 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid?
The canonical SMILES for 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid is CCCC(Oc1c(Br)cc(CC(N)CC)cc1Br)C(=O)O.
What is the InChIKey of 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid?
The InChIKey is GXEUQCWPMBLCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO3/c1-3-5-13(15(19)20)21-14-11(16)7-9(8-12(14)17)6-10(18)4-2/h7-8,10,13H,3-6,18H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid?
2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid has a molecular weight of 423.15 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid is sourced from PubChem (CID 107739980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).