[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium

C13H21N2O2+ — CID 146952962

IUPAC[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium
SMILESCc1cc(O)cc(C)c1CC(C([NH3+])=O)N(C)C
InChIInChI=1S/C13H20N2O2/c1-8-5-10(16)6-9(2)11(8)7-12(13(14)17)15(3)4/h5-6,12,16H,7H2,1-4H3,(H2,14,17)/p+1
InChIKeyAJBVFEHVYNHZDO-UHFFFAOYSA-O
MW237.32 g/mol
LogP0.25
Rot. Bonds4

About [2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium

[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium (PubChem CID 146952962) has the molecular formula C13H21N2O2+ and a molecular weight of 237.32 g/mol. Its IUPAC name is [2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium.

Molecular Properties

Compound Name[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium
PubChem CID146952962
Molecular FormulaC13H21N2O2+
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium
SMILESCc1cc(O)cc(C)c1CC(C([NH3+])=O)N(C)C
InChIInChI=1S/C13H20N2O2/c1-8-5-10(16)6-9(2)11(8)7-12(13(14)17)15(3)4/h5-6,12,16H,7H2,1-4H3,(H2,14,17)/p+1
InChIKeyAJBVFEHVYNHZDO-UHFFFAOYSA-O
XLogP0.25
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium?
The IUPAC name of [2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium (CID 146952962) is [2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium.
What is the SMILES notation for [2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium?
The canonical SMILES for [2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium is Cc1cc(O)cc(C)c1CC(C([NH3+])=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium?
The InChIKey is AJBVFEHVYNHZDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2O2/c1-8-5-10(16)6-9(2)11(8)7-12(13(14)17)15(3)4/h5-6,12,16H,7H2,1-4H3,(H2,14,17)/p+1.
What are the key properties of [2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium?
[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium has a molecular weight of 237.32 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]azanium is sourced from PubChem (CID 146952962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).