(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine

C13H25NO — CID 82838945

IUPAC(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNC/C(=C/C1CCC(C)O1)CC
InChIInChI=1S/C13H25NO/c1-4-8-14-10-12(5-2)9-13-7-6-11(3)15-13/h9,11,13-14H,4-8,10H2,1-3H3/b12-9+
InChIKeyIPUPXEJHBXNZBB-FMIVXFBMSA-N
MW211.35 g/mol
LogP2.89
Rot. Bonds6

About (2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine

(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine (PubChem CID 82838945) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine
PubChem CID82838945
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNC/C(=C/C1CCC(C)O1)CC
InChIInChI=1S/C13H25NO/c1-4-8-14-10-12(5-2)9-13-7-6-11(3)15-13/h9,11,13-14H,4-8,10H2,1-3H3/b12-9+
InChIKeyIPUPXEJHBXNZBB-FMIVXFBMSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.89
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 (2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine?
The IUPAC name of (2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine (CID 82838945) is (2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for (2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine?
The canonical SMILES for (2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine is CCCNC/C(=C/C1CCC(C)O1)CC.
What is the InChIKey of (2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine?
The InChIKey is IPUPXEJHBXNZBB-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-8-14-10-12(5-2)9-13-7-6-11(3)15-13/h9,11,13-14H,4-8,10H2,1-3H3/b12-9+.
What are the key properties of (2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine?
(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 82838945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).