(3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate

C13H17NO3 — CID 22298239

IUPAC(3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CNc1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(2)13(16)17-9-12(15)8-14-11-6-4-3-5-7-11/h3-7,12,14-15H,1,8-9H2,2H3
InChIKeyNMLBCLWHXPXGMR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.58
Rot. Bonds6

About (3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate

(3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate (PubChem CID 22298239) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate
PubChem CID22298239
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CNc1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(2)13(16)17-9-12(15)8-14-11-6-4-3-5-7-11/h3-7,12,14-15H,1,8-9H2,2H3
InChIKeyNMLBCLWHXPXGMR-UHFFFAOYSA-N
XLogP1.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate?
The IUPAC name of (3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate (CID 22298239) is (3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CNc1ccccc1.
What is the InChIKey of (3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate?
The InChIKey is NMLBCLWHXPXGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(2)13(16)17-9-12(15)8-14-11-6-4-3-5-7-11/h3-7,12,14-15H,1,8-9H2,2H3.
What are the key properties of (3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate?
(3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-2-hydroxypropyl) 2-methylprop-2-enoate is sourced from PubChem (CID 22298239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).