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

C18H25NO3 — CID 66747438

IUPAC[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(NC(C2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C18H25NO3/c20-12-14-6-8-16(9-7-14)19-18(15-4-2-1-3-5-15)17-13-21-10-11-22-17/h1-2,4,10-11,13-14,16,18-20H,3,5-9,12H2
InChIKeyKXBIDNARUFAYEG-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.13
Rot. Bonds5

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

[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol (PubChem CID 66747438) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol
PubChem CID66747438
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(NC(C2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C18H25NO3/c20-12-14-6-8-16(9-7-14)19-18(15-4-2-1-3-5-15)17-13-21-10-11-22-17/h1-2,4,10-11,13-14,16,18-20H,3,5-9,12H2
InChIKeyKXBIDNARUFAYEG-UHFFFAOYSA-N
XLogP3.13
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]cyclohexyl]methanol?
The IUPAC name of [4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol (CID 66747438) is [4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol?
The canonical SMILES for [4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol is OCC1CCC(NC(C2=CC=CCC2)C2=COC=CO2)CC1.
What is the InChIKey of [4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol?
The InChIKey is KXBIDNARUFAYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c20-12-14-6-8-16(9-7-14)19-18(15-4-2-1-3-5-15)17-13-21-10-11-22-17/h1-2,4,10-11,13-14,16,18-20H,3,5-9,12H2.
What are the key properties of [4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol?
[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexyl]methanol has a molecular weight of 303.40 g/mol, XLogP of 3.13, 5 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]cyclohexyl]methanol is sourced from PubChem (CID 66747438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).