[2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate

C20H33NO2 — CID 10519691

IUPAC[2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate
SMILESCCCN(CCC)CC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H33NO2/c1-7-12-21(13-8-2)14-19(22)23-20-17(15(3)4)10-9-11-18(20)16(5)6/h9-11,15-16H,7-8,12-14H2,1-6H3
InChIKeyMSOLJWCFBJSQMR-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.96
Rot. Bonds9

About [2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate

[2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate (PubChem CID 10519691) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate
PubChem CID10519691
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name[2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate
SMILESCCCN(CCC)CC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H33NO2/c1-7-12-21(13-8-2)14-19(22)23-20-17(15(3)4)10-9-11-18(20)16(5)6/h9-11,15-16H,7-8,12-14H2,1-6H3
InChIKeyMSOLJWCFBJSQMR-UHFFFAOYSA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate (CID 10519691) is [2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate is CCCN(CCC)CC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate?
The InChIKey is MSOLJWCFBJSQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-7-12-21(13-8-2)14-19(22)23-20-17(15(3)4)10-9-11-18(20)16(5)6/h9-11,15-16H,7-8,12-14H2,1-6H3.
What are the key properties of [2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate?
[2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate has a molecular weight of 319.49 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 2-(dipropylamino)acetate is sourced from PubChem (CID 10519691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).