2-[(dimethylamino)methyl]-4,5-dimethylphenol

C11H17NO — CID 10856063

IUPAC2-[(dimethylamino)methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CN(C)C)cc1C
InChIInChI=1S/C11H17NO/c1-8-5-10(7-12(3)4)11(13)6-9(8)2/h5-6,13H,7H2,1-4H3
InChIKeyKLYOVBGFQCEVQZ-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.07
Rot. Bonds2

About 2-[(dimethylamino)methyl]-4,5-dimethylphenol

2-[(dimethylamino)methyl]-4,5-dimethylphenol (PubChem CID 10856063) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4,5-dimethylphenol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4,5-dimethylphenol
PubChem CID10856063
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-[(dimethylamino)methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CN(C)C)cc1C
InChIInChI=1S/C11H17NO/c1-8-5-10(7-12(3)4)11(13)6-9(8)2/h5-6,13H,7H2,1-4H3
InChIKeyKLYOVBGFQCEVQZ-UHFFFAOYSA-N
XLogP2.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(dimethylamino)methyl]-4,5-dimethylphenol?
The IUPAC name of 2-[(dimethylamino)methyl]-4,5-dimethylphenol (CID 10856063) is 2-[(dimethylamino)methyl]-4,5-dimethylphenol.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4,5-dimethylphenol?
The canonical SMILES for 2-[(dimethylamino)methyl]-4,5-dimethylphenol is Cc1cc(O)c(CN(C)C)cc1C.
What is the InChIKey of 2-[(dimethylamino)methyl]-4,5-dimethylphenol?
The InChIKey is KLYOVBGFQCEVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8-5-10(7-12(3)4)11(13)6-9(8)2/h5-6,13H,7H2,1-4H3.
What are the key properties of 2-[(dimethylamino)methyl]-4,5-dimethylphenol?
2-[(dimethylamino)methyl]-4,5-dimethylphenol has a molecular weight of 179.26 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4,5-dimethylphenol is sourced from PubChem (CID 10856063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).