[(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol

C14H25NO2 — CID 163745243

IUPAC[(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC1=CCC(C)C=C1CNC(O)OC(C)(C)C
InChIInChI=1S/C14H25NO2/c1-10-6-7-11(2)12(8-10)9-15-13(16)17-14(3,4)5/h7-8,10,13,15-16H,6,9H2,1-5H3
InChIKeyLLGVAYCUTPGFLM-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.58
Rot. Bonds4

About [(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol

[(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 163745243) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is [(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID163745243
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name[(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC1=CCC(C)C=C1CNC(O)OC(C)(C)C
InChIInChI=1S/C14H25NO2/c1-10-6-7-11(2)12(8-10)9-15-13(16)17-14(3,4)5/h7-8,10,13,15-16H,6,9H2,1-5H3
InChIKeyLLGVAYCUTPGFLM-UHFFFAOYSA-N
XLogP2.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol (CID 163745243) is [(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol is CC1=CCC(C)C=C1CNC(O)OC(C)(C)C.
What is the InChIKey of [(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is LLGVAYCUTPGFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10-6-7-11(2)12(8-10)9-15-13(16)17-14(3,4)5/h7-8,10,13,15-16H,6,9H2,1-5H3.
What are the key properties of [(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol?
[(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 239.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,6-dimethylcyclohexa-1,5-dien-1-yl)methylamino]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 163745243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).