[di(propan-2-yl)amino] benzoate

C13H19NO2 — CID 11651469

IUPAC[di(propan-2-yl)amino] benzoate
SMILESCC(C)N(OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C13H19NO2/c1-10(2)14(11(3)4)16-13(15)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyHKKQKLNEEWYIRR-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.88
Rot. Bonds4

About [di(propan-2-yl)amino] benzoate

[di(propan-2-yl)amino] benzoate (PubChem CID 11651469) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is [di(propan-2-yl)amino] benzoate.

Molecular Properties

Compound Name[di(propan-2-yl)amino] benzoate
PubChem CID11651469
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[di(propan-2-yl)amino] benzoate
SMILESCC(C)N(OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C13H19NO2/c1-10(2)14(11(3)4)16-13(15)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyHKKQKLNEEWYIRR-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [di(propan-2-yl)amino] benzoate?
The IUPAC name of [di(propan-2-yl)amino] benzoate (CID 11651469) is [di(propan-2-yl)amino] benzoate.
What is the SMILES notation for [di(propan-2-yl)amino] benzoate?
The canonical SMILES for [di(propan-2-yl)amino] benzoate is CC(C)N(OC(=O)c1ccccc1)C(C)C.
What is the InChIKey of [di(propan-2-yl)amino] benzoate?
The InChIKey is HKKQKLNEEWYIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)14(11(3)4)16-13(15)12-8-6-5-7-9-12/h5-11H,1-4H3.
What are the key properties of [di(propan-2-yl)amino] benzoate?
[di(propan-2-yl)amino] benzoate has a molecular weight of 221.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [di(propan-2-yl)amino] benzoate is sourced from PubChem (CID 11651469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).