4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid

C15H22N2O2 — CID 107173321

IUPAC4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C1CCCNCC1
InChIInChI=1S/C15H22N2O2/c1-17(14-3-2-9-16-10-8-14)11-12-4-6-13(7-5-12)15(18)19/h4-7,14,16H,2-3,8-11H2,1H3,(H,18,19)
InChIKeyMOSXNGRYNSHBKJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.96
Rot. Bonds4

About 4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid

4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid (PubChem CID 107173321) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid
PubChem CID107173321
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C1CCCNCC1
InChIInChI=1S/C15H22N2O2/c1-17(14-3-2-9-16-10-8-14)11-12-4-6-13(7-5-12)15(18)19/h4-7,14,16H,2-3,8-11H2,1H3,(H,18,19)
InChIKeyMOSXNGRYNSHBKJ-UHFFFAOYSA-N
XLogP1.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid (CID 107173321) is 4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C1CCCNCC1.
What is the InChIKey of 4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid?
The InChIKey is MOSXNGRYNSHBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-17(14-3-2-9-16-10-8-14)11-12-4-6-13(7-5-12)15(18)19/h4-7,14,16H,2-3,8-11H2,1H3,(H,18,19).
What are the key properties of 4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid?
4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107173321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).