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

C16H23NO2 — CID 39361489

IUPAC2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate
SMILESCc1ccc(C[NH+](CC(=O)[O-])C2CCCCC2)cc1
InChIInChI=1S/C16H23NO2/c1-13-7-9-14(10-8-13)11-17(12-16(18)19)15-5-3-2-4-6-15/h7-10,15H,2-6,11-12H2,1H3,(H,18,19)
InChIKeyYWVFBFKQWHYCBV-UHFFFAOYSA-N
MW261.37 g/mol
LogP0.46
Rot. Bonds5

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

2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate (PubChem CID 39361489) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate
PubChem CID39361489
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate
SMILESCc1ccc(C[NH+](CC(=O)[O-])C2CCCCC2)cc1
InChIInChI=1S/C16H23NO2/c1-13-7-9-14(10-8-13)11-17(12-16(18)19)15-5-3-2-4-6-15/h7-10,15H,2-6,11-12H2,1H3,(H,18,19)
InChIKeyYWVFBFKQWHYCBV-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate
CID 42260200
cyclohexyl-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]azanium
CID 7319529
1-cycloheptyl-2-(4-methylphenyl)ethanone
CID 62589073
1-cyclooctyl-2-(4-methylphenyl)ethanone
CID 65018872
2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate
CID 3313383
cyclopropyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905345
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646
3-[cyclohexyl(ethyl)azaniumyl]propanoate
CID 42307541
1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
2-[cycloheptyl-(4-methylphenyl)sulfonylamino]acetate
CID 2095447
1-cyclohexyl-1-ethoxy-3-(4-methylphenyl)propan-2-one
CID 116751239
1-cyclobutyl-2-(4-methylphenyl)ethanone
CID 61080102

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate?
The IUPAC name of 2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate (CID 39361489) is 2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate.
What is the SMILES notation for 2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate?
The canonical SMILES for 2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate is Cc1ccc(C[NH+](CC(=O)[O-])C2CCCCC2)cc1.
What is the InChIKey of 2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate?
The InChIKey is YWVFBFKQWHYCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-7-9-14(10-8-13)11-17(12-16(18)19)15-5-3-2-4-6-15/h7-10,15H,2-6,11-12H2,1H3,(H,18,19).
What are the key properties of 2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate?
2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate has a molecular weight of 261.37 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate is sourced from PubChem (CID 39361489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).