2,6-bis[(dimethylamino)methyl]-4-methylphenol

C13H22N2O — CID 595736

IUPAC2,6-bis[(dimethylamino)methyl]-4-methylphenol
SMILESCc1cc(CN(C)C)c(O)c(CN(C)C)c1
InChIInChI=1S/C13H22N2O/c1-10-6-11(8-14(2)3)13(16)12(7-10)9-15(4)5/h6-7,16H,8-9H2,1-5H3
InChIKeyRQZGJWFANCGCHS-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.82
Rot. Bonds4

About 2,6-bis[(dimethylamino)methyl]-4-methylphenol

2,6-bis[(dimethylamino)methyl]-4-methylphenol (PubChem CID 595736) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2,6-bis[(dimethylamino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[(dimethylamino)methyl]-4-methylphenol
PubChem CID595736
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2,6-bis[(dimethylamino)methyl]-4-methylphenol
SMILESCc1cc(CN(C)C)c(O)c(CN(C)C)c1
InChIInChI=1S/C13H22N2O/c1-10-6-11(8-14(2)3)13(16)12(7-10)9-15(4)5/h6-7,16H,8-9H2,1-5H3
InChIKeyRQZGJWFANCGCHS-UHFFFAOYSA-N
XLogP1.82
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(dimethylamino)methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[(dimethylamino)methyl]-4-methylphenol (CID 595736) is 2,6-bis[(dimethylamino)methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[(dimethylamino)methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[(dimethylamino)methyl]-4-methylphenol is Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.
What is the InChIKey of 2,6-bis[(dimethylamino)methyl]-4-methylphenol?
The InChIKey is RQZGJWFANCGCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10-6-11(8-14(2)3)13(16)12(7-10)9-15(4)5/h6-7,16H,8-9H2,1-5H3.
What are the key properties of 2,6-bis[(dimethylamino)methyl]-4-methylphenol?
2,6-bis[(dimethylamino)methyl]-4-methylphenol has a molecular weight of 222.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(dimethylamino)methyl]-4-methylphenol is sourced from PubChem (CID 595736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).