3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol

C14H25N3O2 — CID 174277785

IUPAC3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol
SMILESCNC(C)(O)CC(NC)(NC)c1cc(O)ccc1C
InChIInChI=1S/C14H25N3O2/c1-10-6-7-11(18)8-12(10)14(16-4,17-5)9-13(2,19)15-3/h6-8,15-19H,9H2,1-5H3
InChIKeyVHVMUPHLZMTXHG-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.61
Rot. Bonds6

About 3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol

3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol (PubChem CID 174277785) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol.

Molecular Properties

Compound Name3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol
PubChem CID174277785
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol
SMILESCNC(C)(O)CC(NC)(NC)c1cc(O)ccc1C
InChIInChI=1S/C14H25N3O2/c1-10-6-7-11(18)8-12(10)14(16-4,17-5)9-13(2,19)15-3/h6-8,15-19H,9H2,1-5H3
InChIKeyVHVMUPHLZMTXHG-UHFFFAOYSA-N
XLogP0.61
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol?
The IUPAC name of 3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol (CID 174277785) is 3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol.
What is the SMILES notation for 3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol?
The canonical SMILES for 3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol is CNC(C)(O)CC(NC)(NC)c1cc(O)ccc1C.
What is the InChIKey of 3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol?
The InChIKey is VHVMUPHLZMTXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-10-6-7-11(18)8-12(10)14(16-4,17-5)9-13(2,19)15-3/h6-8,15-19H,9H2,1-5H3.
What are the key properties of 3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol?
3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol has a molecular weight of 267.37 g/mol, XLogP of 0.61, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-1,1,3-tris(methylamino)butyl]-4-methylphenol is sourced from PubChem (CID 174277785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).