3-but-3-enoxy-N-tert-butylbutan-1-amine

C12H25NO — CID 114998637

IUPAC3-but-3-enoxy-N-tert-butylbutan-1-amine
SMILESC=CCCOC(C)CCNC(C)(C)C
InChIInChI=1S/C12H25NO/c1-6-7-10-14-11(2)8-9-13-12(3,4)5/h6,11,13H,1,7-10H2,2-5H3
InChIKeyKMDISQNAUOVLLB-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.75
Rot. Bonds7

About 3-but-3-enoxy-N-tert-butylbutan-1-amine

3-but-3-enoxy-N-tert-butylbutan-1-amine (PubChem CID 114998637) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 3-but-3-enoxy-N-tert-butylbutan-1-amine.

Molecular Properties

Compound Name3-but-3-enoxy-N-tert-butylbutan-1-amine
PubChem CID114998637
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name3-but-3-enoxy-N-tert-butylbutan-1-amine
SMILESC=CCCOC(C)CCNC(C)(C)C
InChIInChI=1S/C12H25NO/c1-6-7-10-14-11(2)8-9-13-12(3,4)5/h6,11,13H,1,7-10H2,2-5H3
InChIKeyKMDISQNAUOVLLB-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-but-3-enoxy-N-tert-butylbutan-1-amine?
The IUPAC name of 3-but-3-enoxy-N-tert-butylbutan-1-amine (CID 114998637) is 3-but-3-enoxy-N-tert-butylbutan-1-amine.
What is the SMILES notation for 3-but-3-enoxy-N-tert-butylbutan-1-amine?
The canonical SMILES for 3-but-3-enoxy-N-tert-butylbutan-1-amine is C=CCCOC(C)CCNC(C)(C)C.
What is the InChIKey of 3-but-3-enoxy-N-tert-butylbutan-1-amine?
The InChIKey is KMDISQNAUOVLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-6-7-10-14-11(2)8-9-13-12(3,4)5/h6,11,13H,1,7-10H2,2-5H3.
What are the key properties of 3-but-3-enoxy-N-tert-butylbutan-1-amine?
3-but-3-enoxy-N-tert-butylbutan-1-amine has a molecular weight of 199.34 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-N-tert-butylbutan-1-amine is sourced from PubChem (CID 114998637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).