3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid

C16H22BrNO2 — CID 64527330

IUPAC3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid
SMILESCC(CC(=O)O)(c1cccc(Br)c1)N1CCCCCC1
InChIInChI=1S/C16H22BrNO2/c1-16(12-15(19)20,13-7-6-8-14(17)11-13)18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10,12H2,1H3,(H,19,20)
InChIKeyROFSWWBZBKLFOS-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.01
Rot. Bonds4

About 3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid

3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid (PubChem CID 64527330) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid
PubChem CID64527330
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid
SMILESCC(CC(=O)O)(c1cccc(Br)c1)N1CCCCCC1
InChIInChI=1S/C16H22BrNO2/c1-16(12-15(19)20,13-7-6-8-14(17)11-13)18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10,12H2,1H3,(H,19,20)
InChIKeyROFSWWBZBKLFOS-UHFFFAOYSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid (CID 64527330) is 3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid is CC(CC(=O)O)(c1cccc(Br)c1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid?
The InChIKey is ROFSWWBZBKLFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(12-15(19)20,13-7-6-8-14(17)11-13)18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10,12H2,1H3,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid?
3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid has a molecular weight of 340.26 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid is sourced from PubChem (CID 64527330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).