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

C14H27NO — CID 79338896

IUPAC(2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNC/C(=C\C1CCCOC1)C(C)C
InChIInChI=1S/C14H27NO/c1-4-7-15-10-14(12(2)3)9-13-6-5-8-16-11-13/h9,12-13,15H,4-8,10-11H2,1-3H3/b14-9+
InChIKeyJOHUNYOJHLSEMS-NTEUORMPSA-N
MW225.38 g/mol
LogP2.99
Rot. Bonds6

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

(2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine (PubChem CID 79338896) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine.

Molecular Properties

Compound Name(2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine
PubChem CID79338896
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine
SMILESCCCNC/C(=C\C1CCCOC1)C(C)C
InChIInChI=1S/C14H27NO/c1-4-7-15-10-14(12(2)3)9-13-6-5-8-16-11-13/h9,12-13,15H,4-8,10-11H2,1-3H3/b14-9+
InChIKeyJOHUNYOJHLSEMS-NTEUORMPSA-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 (2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine?
The IUPAC name of (2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine (CID 79338896) is (2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine.
What is the SMILES notation for (2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine?
The canonical SMILES for (2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine is CCCNC/C(=C\C1CCCOC1)C(C)C.
What is the InChIKey of (2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine?
The InChIKey is JOHUNYOJHLSEMS-NTEUORMPSA-N. The full InChI is InChI=1S/C14H27NO/c1-4-7-15-10-14(12(2)3)9-13-6-5-8-16-11-13/h9,12-13,15H,4-8,10-11H2,1-3H3/b14-9+.
What are the key properties of (2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine?
(2Z)-3-methyl-2-(oxan-3-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 (2Z)-3-methyl-2-(oxan-3-ylmethylidene)-N-propylbutan-1-amine is sourced from PubChem (CID 79338896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).