methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate

C21H25NO3 — CID 151069904

IUPACmethyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(Oc2ccc(-c3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C21H25NO3/c1-24-21(23)14-15-2-10-19(11-3-15)25-20-12-6-17(7-13-20)16-4-8-18(22)9-5-16/h4-9,12-13,15,19H,2-3,10-11,14,22H2,1H3
InChIKeyMHXMFLJCCMNSDU-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.44
Rot. Bonds5

About methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate

methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate (PubChem CID 151069904) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate
PubChem CID151069904
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(Oc2ccc(-c3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C21H25NO3/c1-24-21(23)14-15-2-10-19(11-3-15)25-20-12-6-17(7-13-20)16-4-8-18(22)9-5-16/h4-9,12-13,15,19H,2-3,10-11,14,22H2,1H3
InChIKeyMHXMFLJCCMNSDU-UHFFFAOYSA-N
XLogP4.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyclopropyloxyphenyl)aniline
CID 114519885
methyl 2-[4-[[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclohexyl]acetate
CID 67087473
ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate
CID 143150885
methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate
CID 86634684
methyl 2-[4-(4-formylphenoxy)piperidin-1-yl]acetate
CID 176886515
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
ethyl 2-[1-(4-aminophenyl)piperidin-4-yl]acetate
CID 1472673
4-[4-(4-prop-2-enylcyclohexyl)oxyphenyl]phenol
CID 177260768
ethyl 4-(4-aminocyclohexyl)oxybenzoate
CID 16756169
4-(4-methoxyphenoxy)cyclohexan-1-amine
CID 16756065
4-amino-2-(4-ethylcyclohexyl)oxybenzoic acid
CID 106954895

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate (CID 151069904) is methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate is COC(=O)CC1CCC(Oc2ccc(-c3ccc(N)cc3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate?
The InChIKey is MHXMFLJCCMNSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-24-21(23)14-15-2-10-19(11-3-15)25-20-12-6-17(7-13-20)16-4-8-18(22)9-5-16/h4-9,12-13,15,19H,2-3,10-11,14,22H2,1H3.
What are the key properties of methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate?
methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate has a molecular weight of 339.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate is sourced from PubChem (CID 151069904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).