3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine

C25H50N4O — CID 90729751

IUPAC3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine
SMILESCCC(C)(N)C(C)(C)CC(C)(C)c1cn(CCC(C)(C)OCC(C)(C)C(C)C)nn1
InChIInChI=1S/C25H50N4O/c1-13-25(12,26)23(8,9)17-21(4,5)20-16-29(28-27-20)15-14-24(10,11)30-18-22(6,7)19(2)3/h16,19H,13-15,17-18,26H2,1-12H3
InChIKeyYBAPQQRBUXFPTQ-UHFFFAOYSA-N
MW422.70 g/mol
LogP5.97
Rot. Bonds12

About 3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine

3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine (PubChem CID 90729751) has the molecular formula C25H50N4O and a molecular weight of 422.70 g/mol. Its IUPAC name is 3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine.

Molecular Properties

Compound Name3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine
PubChem CID90729751
Molecular FormulaC25H50N4O
Molecular Weight422.70 g/mol
Exact Mass422.40
IUPAC Name3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine
SMILESCCC(C)(N)C(C)(C)CC(C)(C)c1cn(CCC(C)(C)OCC(C)(C)C(C)C)nn1
InChIInChI=1S/C25H50N4O/c1-13-25(12,26)23(8,9)17-21(4,5)20-16-29(28-27-20)15-14-24(10,11)30-18-22(6,7)19(2)3/h16,19H,13-15,17-18,26H2,1-12H3
InChIKeyYBAPQQRBUXFPTQ-UHFFFAOYSA-N
XLogP5.97
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine?
The IUPAC name of 3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine (CID 90729751) is 3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine.
What is the SMILES notation for 3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine?
The canonical SMILES for 3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine is CCC(C)(N)C(C)(C)CC(C)(C)c1cn(CCC(C)(C)OCC(C)(C)C(C)C)nn1.
What is the InChIKey of 3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine?
The InChIKey is YBAPQQRBUXFPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N4O/c1-13-25(12,26)23(8,9)17-21(4,5)20-16-29(28-27-20)15-14-24(10,11)30-18-22(6,7)19(2)3/h16,19H,13-15,17-18,26H2,1-12H3.
What are the key properties of 3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine?
3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine has a molecular weight of 422.70 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,6-tetramethyl-6-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]heptan-3-amine is sourced from PubChem (CID 90729751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).