2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid

C15H20BrNO2 — CID 61057163

IUPAC2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid
SMILESCC(C(=O)O)(c1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C15H20BrNO2/c1-15(14(18)19,12-6-8-13(16)9-7-12)17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyXKOMXBOXPQRINC-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.62
Rot. Bonds3

About 2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid

2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid (PubChem CID 61057163) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid
PubChem CID61057163
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid
SMILESCC(C(=O)O)(c1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C15H20BrNO2/c1-15(14(18)19,12-6-8-13(16)9-7-12)17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyXKOMXBOXPQRINC-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid (CID 61057163) is 2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid is CC(C(=O)O)(c1ccc(Br)cc1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid?
The InChIKey is XKOMXBOXPQRINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(14(18)19,12-6-8-13(16)9-7-12)17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H,18,19).
What are the key properties of 2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid?
2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid has a molecular weight of 326.23 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 61057163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).