(4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate

C16H23NO3 — CID 61310429

IUPAC(4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate
SMILESCC1CCC(OC(=O)CCOc2ccc(N)cc2)CC1
InChIInChI=1S/C16H23NO3/c1-12-2-6-15(7-3-12)20-16(18)10-11-19-14-8-4-13(17)5-9-14/h4-5,8-9,12,15H,2-3,6-7,10-11,17H2,1H3
InChIKeyNOJGVHJMZDHNOC-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.16
Rot. Bonds5

About (4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate

(4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate (PubChem CID 61310429) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate
PubChem CID61310429
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate
SMILESCC1CCC(OC(=O)CCOc2ccc(N)cc2)CC1
InChIInChI=1S/C16H23NO3/c1-12-2-6-15(7-3-12)20-16(18)10-11-19-14-8-4-13(17)5-9-14/h4-5,8-9,12,15H,2-3,6-7,10-11,17H2,1H3
InChIKeyNOJGVHJMZDHNOC-UHFFFAOYSA-N
XLogP3.16
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-cyclobutylethyl 3-(4-aminophenoxy)propanoate
CID 106203637
[4-(4-aminophenyl)cyclohexyl] butanoate
CID 175259325
cyclopentylmethyl 3-(4-aminophenoxy)propanoate
CID 61343403
(2-oxooxolan-3-yl) 3-(4-aminophenoxy)propanoate
CID 61315040
3-(4-aminophenoxy)-N-[(3-methylcyclopentyl)methyl]propanamide
CID 107411017
4-[3-[methyl-(4-methylcyclohexyl)amino]propoxy]aniline
CID 61439026
3-(4-aminophenoxy)-N-cyclohexyl-N-methylpropanamide
CID 61090557
3-methoxypropyl 3-(4-aminophenoxy)propanoate
CID 61310802
(5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate
CID 116523238
cyclopentyl 3-(2-aminophenoxy)propanoate
CID 61310999
oxolan-2-ylmethyl 3-(4-aminophenoxy)propanoate
CID 61308131
oxolan-3-ylmethyl 3-(4-aminophenoxy)propanoate
CID 61316757

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate?
The IUPAC name of (4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate (CID 61310429) is (4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate.
What is the SMILES notation for (4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate?
The canonical SMILES for (4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate is CC1CCC(OC(=O)CCOc2ccc(N)cc2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate?
The InChIKey is NOJGVHJMZDHNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-2-6-15(7-3-12)20-16(18)10-11-19-14-8-4-13(17)5-9-14/h4-5,8-9,12,15H,2-3,6-7,10-11,17H2,1H3.
What are the key properties of (4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate?
(4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate has a molecular weight of 277.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 3-(4-aminophenoxy)propanoate is sourced from PubChem (CID 61310429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).