(3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate

C13H19NO3 — CID 79356038

IUPAC(3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate
SMILESCC(C)(O)CCOC(=O)Cc1ccccc1N
InChIInChI=1S/C13H19NO3/c1-13(2,16)7-8-17-12(15)9-10-5-3-4-6-11(10)14/h3-6,16H,7-9,14H2,1-2H3
InChIKeyQIJLKAVRSINJBF-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.52
Rot. Bonds5

About (3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate

(3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate (PubChem CID 79356038) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate
PubChem CID79356038
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate
SMILESCC(C)(O)CCOC(=O)Cc1ccccc1N
InChIInChI=1S/C13H19NO3/c1-13(2,16)7-8-17-12(15)9-10-5-3-4-6-11(10)14/h3-6,16H,7-9,14H2,1-2H3
InChIKeyQIJLKAVRSINJBF-UHFFFAOYSA-N
XLogP1.52
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 2-(2-aminophenyl)acetate
CID 28689944
2-(2-methylpropoxy)ethyl 2-(2-aminophenyl)acetate
CID 106448277
prop-2-enyl 2-(2-aminophenyl)acetate
CID 67741343
[2-(methylamino)-2-oxoethyl] 2-(2-aminophenyl)acetate
CID 61321081
octadec-9-enyl 2-(2-aminophenyl)acetate
CID 91022701
4-[2-(aminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361112
methyl 2-[[2-(2-aminophenyl)acetyl]amino]acetate
CID 16773515
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-(2-aminophenyl)acetate
CID 61487898
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
pyridin-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61320697
2-(2-aminophenyl)acetyl bromide;hydrobromide
CID 71437218
oxolan-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61308884

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate?
The IUPAC name of (3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate (CID 79356038) is (3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate.
What is the SMILES notation for (3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate?
The canonical SMILES for (3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate is CC(C)(O)CCOC(=O)Cc1ccccc1N.
What is the InChIKey of (3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate?
The InChIKey is QIJLKAVRSINJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,16)7-8-17-12(15)9-10-5-3-4-6-11(10)14/h3-6,16H,7-9,14H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate?
(3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate has a molecular weight of 237.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl) 2-(2-aminophenyl)acetate is sourced from PubChem (CID 79356038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).