2-(N-propan-2-ylanilino)ethane-1,1,1-triol

C11H17NO3 — CID 54242870

IUPAC2-(N-propan-2-ylanilino)ethane-1,1,1-triol
SMILESCC(C)N(CC(O)(O)O)c1ccccc1
InChIInChI=1S/C11H17NO3/c1-9(2)12(8-11(13,14)15)10-6-4-3-5-7-10/h3-7,9,13-15H,8H2,1-2H3
InChIKeyQRFRPAOUPOJJPG-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.53
Rot. Bonds4

About 2-(N-propan-2-ylanilino)ethane-1,1,1-triol

2-(N-propan-2-ylanilino)ethane-1,1,1-triol (PubChem CID 54242870) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(N-propan-2-ylanilino)ethane-1,1,1-triol.

Molecular Properties

Compound Name2-(N-propan-2-ylanilino)ethane-1,1,1-triol
PubChem CID54242870
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(N-propan-2-ylanilino)ethane-1,1,1-triol
SMILESCC(C)N(CC(O)(O)O)c1ccccc1
InChIInChI=1S/C11H17NO3/c1-9(2)12(8-11(13,14)15)10-6-4-3-5-7-10/h3-7,9,13-15H,8H2,1-2H3
InChIKeyQRFRPAOUPOJJPG-UHFFFAOYSA-N
XLogP0.53
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-propan-2-ylanilino)ethane-1,1,1-triol?
The IUPAC name of 2-(N-propan-2-ylanilino)ethane-1,1,1-triol (CID 54242870) is 2-(N-propan-2-ylanilino)ethane-1,1,1-triol.
What is the SMILES notation for 2-(N-propan-2-ylanilino)ethane-1,1,1-triol?
The canonical SMILES for 2-(N-propan-2-ylanilino)ethane-1,1,1-triol is CC(C)N(CC(O)(O)O)c1ccccc1.
What is the InChIKey of 2-(N-propan-2-ylanilino)ethane-1,1,1-triol?
The InChIKey is QRFRPAOUPOJJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-9(2)12(8-11(13,14)15)10-6-4-3-5-7-10/h3-7,9,13-15H,8H2,1-2H3.
What are the key properties of 2-(N-propan-2-ylanilino)ethane-1,1,1-triol?
2-(N-propan-2-ylanilino)ethane-1,1,1-triol has a molecular weight of 211.26 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-propan-2-ylanilino)ethane-1,1,1-triol is sourced from PubChem (CID 54242870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).