4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol

C15H21NO3 — CID 70107402

IUPAC4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol
SMILESOCCCCNC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C15H21NO3/c17-9-5-4-8-16-15(13-6-2-1-3-7-13)14-12-18-10-11-19-14/h1-2,6,10-12,15-17H,3-5,7-9H2
InChIKeyWDOSDLJMADYOSX-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.35
Rot. Bonds7

About 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol

4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol (PubChem CID 70107402) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol
PubChem CID70107402
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol
SMILESOCCCCNC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C15H21NO3/c17-9-5-4-8-16-15(13-6-2-1-3-7-13)14-12-18-10-11-19-14/h1-2,6,10-12,15-17H,3-5,7-9H2
InChIKeyWDOSDLJMADYOSX-UHFFFAOYSA-N
XLogP2.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol?
The IUPAC name of 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol (CID 70107402) is 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol.
What is the SMILES notation for 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol?
The canonical SMILES for 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol is OCCCCNC(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol?
The InChIKey is WDOSDLJMADYOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-9-5-4-8-16-15(13-6-2-1-3-7-13)14-12-18-10-11-19-14/h1-2,6,10-12,15-17H,3-5,7-9H2.
What are the key properties of 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol?
4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol has a molecular weight of 263.34 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]butan-1-ol is sourced from PubChem (CID 70107402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).