2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine

C13H25NO — CID 79328662

IUPAC2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine
SMILESCCC(=CC1CCOCC1)CNC(C)C
InChIInChI=1S/C13H25NO/c1-4-12(10-14-11(2)3)9-13-5-7-15-8-6-13/h9,11,13-14H,4-8,10H2,1-3H3
InChIKeyRNHBXLHFVQNXSO-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.75
Rot. Bonds5

About 2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine

2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine (PubChem CID 79328662) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine
PubChem CID79328662
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine
SMILESCCC(=CC1CCOCC1)CNC(C)C
InChIInChI=1S/C13H25NO/c1-4-12(10-14-11(2)3)9-13-5-7-15-8-6-13/h9,11,13-14H,4-8,10H2,1-3H3
InChIKeyRNHBXLHFVQNXSO-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine (CID 79328662) is 2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine is CCC(=CC1CCOCC1)CNC(C)C.
What is the InChIKey of 2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine?
The InChIKey is RNHBXLHFVQNXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-12(10-14-11(2)3)9-13-5-7-15-8-6-13/h9,11,13-14H,4-8,10H2,1-3H3.
What are the key properties of 2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine?
2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethylidene)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 79328662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).