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

C23H46N4O — CID 91084164

IUPAC2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine
SMILESCC(C)C(C)(C)COC(C)(C)CCn1cc(C(C)(C)C(C)(C)C(C)(C)N)nn1
InChIInChI=1S/C23H46N4O/c1-17(2)19(3,4)16-28-20(5,6)13-14-27-15-18(25-26-27)21(7,8)22(9,10)23(11,12)24/h15,17H,13-14,16,24H2,1-12H3
InChIKeyKBRRNNZYKZHMQS-UHFFFAOYSA-N
MW394.65 g/mol
LogP5.19
Rot. Bonds10

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

2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine (PubChem CID 91084164) has the molecular formula C23H46N4O and a molecular weight of 394.65 g/mol. Its IUPAC name is 2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine.

Molecular Properties

Compound Name2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine
PubChem CID91084164
Molecular FormulaC23H46N4O
Molecular Weight394.65 g/mol
Exact Mass394.37
IUPAC Name2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine
SMILESCC(C)C(C)(C)COC(C)(C)CCn1cc(C(C)(C)C(C)(C)C(C)(C)N)nn1
InChIInChI=1S/C23H46N4O/c1-17(2)19(3,4)16-28-20(5,6)13-14-27-15-18(25-26-27)21(7,8)22(9,10)23(11,12)24/h15,17H,13-14,16,24H2,1-12H3
InChIKeyKBRRNNZYKZHMQS-UHFFFAOYSA-N
XLogP5.19
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine?
The IUPAC name of 2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine (CID 91084164) is 2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine.
What is the SMILES notation for 2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine?
The canonical SMILES for 2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine is CC(C)C(C)(C)COC(C)(C)CCn1cc(C(C)(C)C(C)(C)C(C)(C)N)nn1.
What is the InChIKey of 2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine?
The InChIKey is KBRRNNZYKZHMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N4O/c1-17(2)19(3,4)16-28-20(5,6)13-14-27-15-18(25-26-27)21(7,8)22(9,10)23(11,12)24/h15,17H,13-14,16,24H2,1-12H3.
What are the key properties of 2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine?
2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine has a molecular weight of 394.65 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4-tetramethyl-4-[1-[3-methyl-3-(2,2,3-trimethylbutoxy)butyl]triazol-4-yl]pentan-2-amine is sourced from PubChem (CID 91084164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).