oxan-4-yl 2-(4-aminophenyl)acetate

C13H17NO3 — CID 61286946

IUPACoxan-4-yl 2-(4-aminophenyl)acetate
SMILESNc1ccc(CC(=O)OC2CCOCC2)cc1
InChIInChI=1S/C13H17NO3/c14-11-3-1-10(2-4-11)9-13(15)17-12-5-7-16-8-6-12/h1-4,12H,5-9,14H2
InChIKeyGGZYBYILKSGZLQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.53
Rot. Bonds3

About oxan-4-yl 2-(4-aminophenyl)acetate

oxan-4-yl 2-(4-aminophenyl)acetate (PubChem CID 61286946) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is oxan-4-yl 2-(4-aminophenyl)acetate.

Molecular Properties

Compound Nameoxan-4-yl 2-(4-aminophenyl)acetate
PubChem CID61286946
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameoxan-4-yl 2-(4-aminophenyl)acetate
SMILESNc1ccc(CC(=O)OC2CCOCC2)cc1
InChIInChI=1S/C13H17NO3/c14-11-3-1-10(2-4-11)9-13(15)17-12-5-7-16-8-6-12/h1-4,12H,5-9,14H2
InChIKeyGGZYBYILKSGZLQ-UHFFFAOYSA-N
XLogP1.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.53
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-(oxan-4-ylamino)-2-oxoethyl] 2-(4-aminophenyl)acetate
CID 63098891
cyclopentyl 2-[4-(aminomethyl)phenyl]acetate
CID 174631265
2-(4-aminophenyl)ethaneperoxoic acid
CID 19931513
cyclopropyl 2-phenylacetate
CID 135066962
(2-methylcyclohexyl) 2-(4-aminophenyl)acetate
CID 61277634
4-[2-(oxan-4-yloxy)ethyl]aniline
CID 61286553
[(3R)-oxolan-3-yl] 2-naphthalen-2-ylacetate
CID 95760140
[2-(4-aminophenyl)acetyl]oxymercury
CID 140524085
amino 2-(4-aminophenyl)acetate
CID 66872043
oxan-4-yl 2,4-diaminobenzoate
CID 61308285
2-(4-aminophenyl)-N-[1-(oxan-4-yl)ethyl]acetamide;hydrochloride
CID 119801734
oxan-4-yl 5-(4-bromophenyl)pentanoate
CID 91646615

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-(4-aminophenyl)acetate?
The IUPAC name of oxan-4-yl 2-(4-aminophenyl)acetate (CID 61286946) is oxan-4-yl 2-(4-aminophenyl)acetate.
What is the SMILES notation for oxan-4-yl 2-(4-aminophenyl)acetate?
The canonical SMILES for oxan-4-yl 2-(4-aminophenyl)acetate is Nc1ccc(CC(=O)OC2CCOCC2)cc1.
What is the InChIKey of oxan-4-yl 2-(4-aminophenyl)acetate?
The InChIKey is GGZYBYILKSGZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-11-3-1-10(2-4-11)9-13(15)17-12-5-7-16-8-6-12/h1-4,12H,5-9,14H2.
What are the key properties of oxan-4-yl 2-(4-aminophenyl)acetate?
oxan-4-yl 2-(4-aminophenyl)acetate has a molecular weight of 235.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-(4-aminophenyl)acetate is sourced from PubChem (CID 61286946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).