4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol

C10H15NO — CID 169433188

IUPAC4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol
SMILES[2H]c1c([2H])c(CCC(C)N)c([2H])c([2H])c1O
InChIInChI=1S/C10H15NO/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,12H,2-3,11H2,1H3/i4D,5D,6D,7D
InChIKeyWNTVTQIJPAFZEL-UGWFXTGHSA-N
MW169.26 g/mol
LogP1.67
Rot. Bonds3

About 4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol

4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol (PubChem CID 169433188) has the molecular formula C10H15NO and a molecular weight of 169.26 g/mol. Its IUPAC name is 4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol.

Molecular Properties

Compound Name4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol
PubChem CID169433188
Molecular FormulaC10H15NO
Molecular Weight169.26 g/mol
Exact Mass169.14
IUPAC Name4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol
SMILES[2H]c1c([2H])c(CCC(C)N)c([2H])c([2H])c1O
InChIInChI=1S/C10H15NO/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,12H,2-3,11H2,1H3/i4D,5D,6D,7D
InChIKeyWNTVTQIJPAFZEL-UGWFXTGHSA-N
XLogP1.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol?
The IUPAC name of 4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol (CID 169433188) is 4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol.
What is the SMILES notation for 4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol?
The canonical SMILES for 4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol is [2H]c1c([2H])c(CCC(C)N)c([2H])c([2H])c1O.
What is the InChIKey of 4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol?
The InChIKey is WNTVTQIJPAFZEL-UGWFXTGHSA-N. The full InChI is InChI=1S/C10H15NO/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,12H,2-3,11H2,1H3/i4D,5D,6D,7D.
What are the key properties of 4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol?
4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol has a molecular weight of 169.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutyl)-2,3,5,6-tetradeuteriophenol is sourced from PubChem (CID 169433188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).