2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol

C14H19NO3 — CID 174162020

IUPAC2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol
SMILESCc1ccc(O)c(NC=C2COC(C)(C)OC2)c1
InChIInChI=1S/C14H19NO3/c1-10-4-5-13(16)12(6-10)15-7-11-8-17-14(2,3)18-9-11/h4-7,15-16H,8-9H2,1-3H3
InChIKeyILISJEBWYSXEPK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.78
Rot. Bonds2

About 2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol

2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol (PubChem CID 174162020) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol
PubChem CID174162020
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol
SMILESCc1ccc(O)c(NC=C2COC(C)(C)OC2)c1
InChIInChI=1S/C14H19NO3/c1-10-4-5-13(16)12(6-10)15-7-11-8-17-14(2,3)18-9-11/h4-7,15-16H,8-9H2,1-3H3
InChIKeyILISJEBWYSXEPK-UHFFFAOYSA-N
XLogP2.78
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol (CID 174162020) is 2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol is Cc1ccc(O)c(NC=C2COC(C)(C)OC2)c1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol?
The InChIKey is ILISJEBWYSXEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-4-5-13(16)12(6-10)15-7-11-8-17-14(2,3)18-9-11/h4-7,15-16H,8-9H2,1-3H3.
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol?
2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol has a molecular weight of 249.31 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methylamino]-4-methylphenol is sourced from PubChem (CID 174162020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).