(1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine

C17H27NO3 — CID 174932868

IUPAC(1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.CCC(OC=O)C(=O)c1ccccc1
InChIInChI=1S/C11H12O3.C6H15N/c1-2-10(14-8-12)11(13)9-6-4-3-5-7-9;1-5(2)7-6(3)4/h3-8,10H,2H2,1H3;5-7H,1-4H3
InChIKeyJMXDYAODZQNSAF-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.21
Rot. Bonds7

About (1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine

(1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine (PubChem CID 174932868) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name(1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine
PubChem CID174932868
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.CCC(OC=O)C(=O)c1ccccc1
InChIInChI=1S/C11H12O3.C6H15N/c1-2-10(14-8-12)11(13)9-6-4-3-5-7-9;1-5(2)7-6(3)4/h3-8,10H,2H2,1H3;5-7H,1-4H3
InChIKeyJMXDYAODZQNSAF-UHFFFAOYSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine?
The IUPAC name of (1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine (CID 174932868) is (1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for (1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine?
The canonical SMILES for (1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.CCC(OC=O)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine?
The InChIKey is JMXDYAODZQNSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C6H15N/c1-2-10(14-8-12)11(13)9-6-4-3-5-7-9;1-5(2)7-6(3)4/h3-8,10H,2H2,1H3;5-7H,1-4H3.
What are the key properties of (1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine?
(1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine has a molecular weight of 293.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylbutan-2-yl) formate;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 174932868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).