2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol

C11H18N2O3 — CID 15458423

IUPAC2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol
SMILESCc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1
InChIInChI=1S/C11H18N2O3/c1-6-2-7(9(12)4-14)11(16)8(3-6)10(13)5-15/h2-3,9-10,14-16H,4-5,12-13H2,1H3/t9-,10-/m0/s1
InChIKeyACUFTTZPKCFWBZ-UWVGGRQHSA-N
MW226.28 g/mol
LogP-0.32
Rot. Bonds4

About 2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol

2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol (PubChem CID 15458423) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol
PubChem CID15458423
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol
SMILESCc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1
InChIInChI=1S/C11H18N2O3/c1-6-2-7(9(12)4-14)11(16)8(3-6)10(13)5-15/h2-3,9-10,14-16H,4-5,12-13H2,1H3/t9-,10-/m0/s1
InChIKeyACUFTTZPKCFWBZ-UWVGGRQHSA-N
XLogP-0.32
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol?
The IUPAC name of 2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol (CID 15458423) is 2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol is Cc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1.
What is the InChIKey of 2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol?
The InChIKey is ACUFTTZPKCFWBZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-6-2-7(9(12)4-14)11(16)8(3-6)10(13)5-15/h2-3,9-10,14-16H,4-5,12-13H2,1H3/t9-,10-/m0/s1.
What are the key properties of 2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol?
2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol has a molecular weight of 226.28 g/mol, XLogP of -0.32, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(1R)-1-amino-2-hydroxyethyl]-4-methylphenol is sourced from PubChem (CID 15458423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).