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

C14H27NO — CID 79339800

IUPAC3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNCC(=CC1CCOCC1)C(C)C
InChIInChI=1S/C14H27NO/c1-4-7-15-11-14(12(2)3)10-13-5-8-16-9-6-13/h10,12-13,15H,4-9,11H2,1-3H3
InChIKeyZBPVXNXCKADRGN-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.99
Rot. Bonds6

About 3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine

3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine (PubChem CID 79339800) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine
PubChem CID79339800
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNCC(=CC1CCOCC1)C(C)C
InChIInChI=1S/C14H27NO/c1-4-7-15-11-14(12(2)3)10-13-5-8-16-9-6-13/h10,12-13,15H,4-9,11H2,1-3H3
InChIKeyZBPVXNXCKADRGN-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.99
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-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine?
The IUPAC name of 3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine (CID 79339800) is 3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine.
What is the SMILES notation for 3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine?
The canonical SMILES for 3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine is CCCNCC(=CC1CCOCC1)C(C)C.
What is the InChIKey of 3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine?
The InChIKey is ZBPVXNXCKADRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-4-7-15-11-14(12(2)3)10-13-5-8-16-9-6-13/h10,12-13,15H,4-9,11H2,1-3H3.
What are the key properties of 3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine?
3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine has a molecular weight of 225.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxan-4-ylmethylidene)-N-propylbutan-1-amine is sourced from PubChem (CID 79339800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).