2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine

C13H25NO — CID 79328762

IUPAC2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNCC(=CC1CCOCC1)CC
InChIInChI=1S/C13H25NO/c1-3-7-14-11-12(4-2)10-13-5-8-15-9-6-13/h10,13-14H,3-9,11H2,1-2H3
InChIKeyAFWXWDYOLVSPRT-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.75
Rot. Bonds6

About 2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine

2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine (PubChem CID 79328762) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine
PubChem CID79328762
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNCC(=CC1CCOCC1)CC
InChIInChI=1S/C13H25NO/c1-3-7-14-11-12(4-2)10-13-5-8-15-9-6-13/h10,13-14H,3-9,11H2,1-2H3
InChIKeyAFWXWDYOLVSPRT-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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 2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine?
The IUPAC name of 2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine (CID 79328762) is 2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine.
What is the SMILES notation for 2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine?
The canonical SMILES for 2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine is CCCNCC(=CC1CCOCC1)CC.
What is the InChIKey of 2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine?
The InChIKey is AFWXWDYOLVSPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-3-7-14-11-12(4-2)10-13-5-8-15-9-6-13/h10,13-14H,3-9,11H2,1-2H3.
What are the key properties of 2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine?
2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.75, 6 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-propylbutan-1-amine is sourced from PubChem (CID 79328762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).