2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate

C16H23NO2 — CID 42260200

IUPAC2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate
SMILESC[NH+](Cc1ccc(CC(=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C16H23NO2/c1-17(15-5-3-2-4-6-15)12-14-9-7-13(8-10-14)11-16(18)19/h7-10,15H,2-6,11-12H2,1H3,(H,18,19)
InChIKeyAGTJCVHWNOEJKX-UHFFFAOYSA-N
MW261.37 g/mol
LogP0.33
Rot. Bonds5

About 2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate

2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate (PubChem CID 42260200) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate.

Molecular Properties

Compound Name2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate
PubChem CID42260200
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate
SMILESC[NH+](Cc1ccc(CC(=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C16H23NO2/c1-17(15-5-3-2-4-6-15)12-14-9-7-13(8-10-14)11-16(18)19/h7-10,15H,2-6,11-12H2,1H3,(H,18,19)
InChIKeyAGTJCVHWNOEJKX-UHFFFAOYSA-N
XLogP0.33
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate?
The IUPAC name of 2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate (CID 42260200) is 2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate.
What is the SMILES notation for 2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate?
The canonical SMILES for 2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate is C[NH+](Cc1ccc(CC(=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of 2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate?
The InChIKey is AGTJCVHWNOEJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-17(15-5-3-2-4-6-15)12-14-9-7-13(8-10-14)11-16(18)19/h7-10,15H,2-6,11-12H2,1H3,(H,18,19).
What are the key properties of 2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate?
2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate has a molecular weight of 261.37 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate is sourced from PubChem (CID 42260200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).