2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol

C12H19NO3 — CID 15001105

IUPAC2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(CCO)CCO)c1
InChIInChI=1S/C12H19NO3/c1-10-2-3-12(16)11(8-10)9-13(4-6-14)5-7-15/h2-3,8,14-16H,4-7,9H2,1H3
InChIKeyQVQQFPVUKIUUTP-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.49
Rot. Bonds6

About 2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol

2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol (PubChem CID 15001105) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol
PubChem CID15001105
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(CCO)CCO)c1
InChIInChI=1S/C12H19NO3/c1-10-2-3-12(16)11(8-10)9-13(4-6-14)5-7-15/h2-3,8,14-16H,4-7,9H2,1H3
InChIKeyQVQQFPVUKIUUTP-UHFFFAOYSA-N
XLogP0.49
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol (CID 15001105) is 2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol is Cc1ccc(O)c(CN(CCO)CCO)c1.
What is the InChIKey of 2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol?
The InChIKey is QVQQFPVUKIUUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10-2-3-12(16)11(8-10)9-13(4-6-14)5-7-15/h2-3,8,14-16H,4-7,9H2,1H3.
What are the key properties of 2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol?
2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol has a molecular weight of 225.29 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-hydroxyethyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 15001105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).