[2-(propan-2-ylamino)phenyl] propanoate

C12H17NO2 — CID 166978043

IUPAC[2-(propan-2-ylamino)phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1NC(C)C
InChIInChI=1S/C12H17NO2/c1-4-12(14)15-11-8-6-5-7-10(11)13-9(2)3/h5-9,13H,4H2,1-3H3
InChIKeyKJQDGKXYTABYGX-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.82
Rot. Bonds4

About [2-(propan-2-ylamino)phenyl] propanoate

[2-(propan-2-ylamino)phenyl] propanoate (PubChem CID 166978043) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is [2-(propan-2-ylamino)phenyl] propanoate.

Molecular Properties

Compound Name[2-(propan-2-ylamino)phenyl] propanoate
PubChem CID166978043
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name[2-(propan-2-ylamino)phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1NC(C)C
InChIInChI=1S/C12H17NO2/c1-4-12(14)15-11-8-6-5-7-10(11)13-9(2)3/h5-9,13H,4H2,1-3H3
InChIKeyKJQDGKXYTABYGX-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzenesulfonamido)phenyl] propanoate
CID 68830136
[2-(pentylamino)phenyl] propanoate
CID 90097401
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
2-propanoyloxybenzoate
CID 23200401
(2S)-2-(2-ethoxyanilino)propanoic acid
CID 40788292
[4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate
CID 123382364
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
[2-(2-sulfanylacetyl)phenyl] propanoate
CID 87997149

Frequently Asked Questions

What is the IUPAC name of [2-(propan-2-ylamino)phenyl] propanoate?
The IUPAC name of [2-(propan-2-ylamino)phenyl] propanoate (CID 166978043) is [2-(propan-2-ylamino)phenyl] propanoate.
What is the SMILES notation for [2-(propan-2-ylamino)phenyl] propanoate?
The canonical SMILES for [2-(propan-2-ylamino)phenyl] propanoate is CCC(=O)Oc1ccccc1NC(C)C.
What is the InChIKey of [2-(propan-2-ylamino)phenyl] propanoate?
The InChIKey is KJQDGKXYTABYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-12(14)15-11-8-6-5-7-10(11)13-9(2)3/h5-9,13H,4H2,1-3H3.
What are the key properties of [2-(propan-2-ylamino)phenyl] propanoate?
[2-(propan-2-ylamino)phenyl] propanoate has a molecular weight of 207.27 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propan-2-ylamino)phenyl] propanoate is sourced from PubChem (CID 166978043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).