4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate

C12H23NO2 — CID 88906930

IUPAC4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate
SMILESC=C(C)CNCCCCOC(=O)C(C)C
InChIInChI=1S/C12H23NO2/c1-10(2)9-13-7-5-6-8-15-12(14)11(3)4/h11,13H,1,5-9H2,2-4H3
InChIKeyPNMIQTVMYYBHCU-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.13
Rot. Bonds8

About 4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate

4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate (PubChem CID 88906930) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate.

Molecular Properties

Compound Name4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate
PubChem CID88906930
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate
SMILESC=C(C)CNCCCCOC(=O)C(C)C
InChIInChI=1S/C12H23NO2/c1-10(2)9-13-7-5-6-8-15-12(14)11(3)4/h11,13H,1,5-9H2,2-4H3
InChIKeyPNMIQTVMYYBHCU-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate?
The IUPAC name of 4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate (CID 88906930) is 4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate.
What is the SMILES notation for 4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate?
The canonical SMILES for 4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate is C=C(C)CNCCCCOC(=O)C(C)C.
What is the InChIKey of 4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate?
The InChIKey is PNMIQTVMYYBHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)9-13-7-5-6-8-15-12(14)11(3)4/h11,13H,1,5-9H2,2-4H3.
What are the key properties of 4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate?
4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate has a molecular weight of 213.32 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enylamino)butyl 2-methylpropanoate is sourced from PubChem (CID 88906930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).