1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid

C15H20BrNO3 — CID 64561789

IUPAC1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CCOc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO3/c16-12-5-4-6-13(11-12)20-10-9-17-8-3-1-2-7-14(17)15(18)19/h4-6,11,14H,1-3,7-10H2,(H,18,19)
InChIKeyLNMHLGSKJSRRLI-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.16
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid

1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid (PubChem CID 64561789) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
PubChem CID64561789
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CCOc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO3/c16-12-5-4-6-13(11-12)20-10-9-17-8-3-1-2-7-14(17)15(18)19/h4-6,11,14H,1-3,7-10H2,(H,18,19)
InChIKeyLNMHLGSKJSRRLI-UHFFFAOYSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic 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

(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine-2-carboxylic acid
CID 82224165
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one
CID 79547047
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
CID 64563566

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid (CID 64561789) is 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1CCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid?
The InChIKey is LNMHLGSKJSRRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-12-5-4-6-13(11-12)20-10-9-17-8-3-1-2-7-14(17)15(18)19/h4-6,11,14H,1-3,7-10H2,(H,18,19).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid?
1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid has a molecular weight of 342.23 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64561789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).