2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol

C30H54N6O2 — CID 160526541

IUPAC2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol
SMILESCN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.CN(C)Cc1ccc(O)c(CN(C)C)c1CN(C)C
InChIInChI=1S/2C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6;1-16(2)9-12-7-8-15(19)14(11-18(5)6)13(12)10-17(3)4/h2*7-8,19H,9-11H2,1-6H3
InChIKeyQUYYGORBPGRZJO-UHFFFAOYSA-N
MW530.80 g/mol
LogP3.15
Rot. Bonds12

About 2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol

2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol (PubChem CID 160526541) has the molecular formula C30H54N6O2 and a molecular weight of 530.80 g/mol. Its IUPAC name is 2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol.

Molecular Properties

Compound Name2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol
PubChem CID160526541
Molecular FormulaC30H54N6O2
Molecular Weight530.80 g/mol
Exact Mass530.43
IUPAC Name2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol
SMILESCN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.CN(C)Cc1ccc(O)c(CN(C)C)c1CN(C)C
InChIInChI=1S/2C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6;1-16(2)9-12-7-8-15(19)14(11-18(5)6)13(12)10-17(3)4/h2*7-8,19H,9-11H2,1-6H3
InChIKeyQUYYGORBPGRZJO-UHFFFAOYSA-N
XLogP3.15
TPSA59.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.80
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol?
The IUPAC name of 2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol (CID 160526541) is 2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol.
What is the SMILES notation for 2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol?
The canonical SMILES for 2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol is CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.CN(C)Cc1ccc(O)c(CN(C)C)c1CN(C)C.
What is the InChIKey of 2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol?
The InChIKey is QUYYGORBPGRZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6;1-16(2)9-12-7-8-15(19)14(11-18(5)6)13(12)10-17(3)4/h2*7-8,19H,9-11H2,1-6H3.
What are the key properties of 2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol?
2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol has a molecular weight of 530.80 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[(dimethylamino)methyl]phenol;2,4,6-tris[(dimethylamino)methyl]phenol is sourced from PubChem (CID 160526541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).