2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine

C20H31NO2 — CID 142475237

IUPAC2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine
SMILESCC(C)=CC(NCC1CCOCC1)C(C)(C)Oc1ccccc1
InChIInChI=1S/C20H31NO2/c1-16(2)14-19(21-15-17-10-12-22-13-11-17)20(3,4)23-18-8-6-5-7-9-18/h5-9,14,17,19,21H,10-13,15H2,1-4H3
InChIKeyDBQHCRJUYDGOQW-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.20
Rot. Bonds7

About 2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine

2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine (PubChem CID 142475237) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine.

Molecular Properties

Compound Name2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine
PubChem CID142475237
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine
SMILESCC(C)=CC(NCC1CCOCC1)C(C)(C)Oc1ccccc1
InChIInChI=1S/C20H31NO2/c1-16(2)14-19(21-15-17-10-12-22-13-11-17)20(3,4)23-18-8-6-5-7-9-18/h5-9,14,17,19,21H,10-13,15H2,1-4H3
InChIKeyDBQHCRJUYDGOQW-UHFFFAOYSA-N
XLogP4.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine?
The IUPAC name of 2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine (CID 142475237) is 2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine.
What is the SMILES notation for 2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine?
The canonical SMILES for 2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine is CC(C)=CC(NCC1CCOCC1)C(C)(C)Oc1ccccc1.
What is the InChIKey of 2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine?
The InChIKey is DBQHCRJUYDGOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-16(2)14-19(21-15-17-10-12-22-13-11-17)20(3,4)23-18-8-6-5-7-9-18/h5-9,14,17,19,21H,10-13,15H2,1-4H3.
What are the key properties of 2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine?
2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine has a molecular weight of 317.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(oxan-4-ylmethyl)-2-phenoxyhex-4-en-3-amine is sourced from PubChem (CID 142475237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).