[2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate

C14H27NO2 — CID 82531882

IUPAC[2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(C)(C)NCCC(C)C
InChIInChI=1S/C14H27NO2/c1-11(2)7-8-15-14(5,6)10-17-13(16)9-12(3)4/h9,11,15H,7-8,10H2,1-6H3
InChIKeySZRFYAZULTYEDJ-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.91
Rot. Bonds7

About [2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate

[2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate (PubChem CID 82531882) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is [2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate
PubChem CID82531882
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name[2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(C)(C)NCCC(C)C
InChIInChI=1S/C14H27NO2/c1-11(2)7-8-15-14(5,6)10-17-13(16)9-12(3)4/h9,11,15H,7-8,10H2,1-6H3
InChIKeySZRFYAZULTYEDJ-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate?
The IUPAC name of [2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate (CID 82531882) is [2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(C)(C)NCCC(C)C.
What is the InChIKey of [2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate?
The InChIKey is SZRFYAZULTYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-11(2)7-8-15-14(5,6)10-17-13(16)9-12(3)4/h9,11,15H,7-8,10H2,1-6H3.
What are the key properties of [2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate?
[2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate has a molecular weight of 241.37 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(3-methylbutylamino)propyl] 3-methylbut-2-enoate is sourced from PubChem (CID 82531882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).