3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine

C18H36N4O — CID 155329435

IUPAC3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine
SMILESCC(C)(C)CCc1cn(C(C)(C)CCOC(C)(C)CCN)nn1
InChIInChI=1S/C18H36N4O/c1-16(2,3)9-8-15-14-22(21-20-15)17(4,5)11-13-23-18(6,7)10-12-19/h14H,8-13,19H2,1-7H3
InChIKeyXQBAABXJXGFQTD-UHFFFAOYSA-N
MW324.51 g/mol
LogP3.53
Rot. Bonds9

About 3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine

3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine (PubChem CID 155329435) has the molecular formula C18H36N4O and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine
PubChem CID155329435
Molecular FormulaC18H36N4O
Molecular Weight324.51 g/mol
Exact Mass324.29
IUPAC Name3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine
SMILESCC(C)(C)CCc1cn(C(C)(C)CCOC(C)(C)CCN)nn1
InChIInChI=1S/C18H36N4O/c1-16(2,3)9-8-15-14-22(21-20-15)17(4,5)11-13-23-18(6,7)10-12-19/h14H,8-13,19H2,1-7H3
InChIKeyXQBAABXJXGFQTD-UHFFFAOYSA-N
XLogP3.53
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine?
The IUPAC name of 3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine (CID 155329435) is 3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine.
What is the SMILES notation for 3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine?
The canonical SMILES for 3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine is CC(C)(C)CCc1cn(C(C)(C)CCOC(C)(C)CCN)nn1.
What is the InChIKey of 3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine?
The InChIKey is XQBAABXJXGFQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O/c1-16(2,3)9-8-15-14-22(21-20-15)17(4,5)11-13-23-18(6,7)10-12-19/h14H,8-13,19H2,1-7H3.
What are the key properties of 3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine?
3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine has a molecular weight of 324.51 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3,3-dimethylbutyl)triazol-1-yl]-3-methylbutoxy]-3-methylbutan-1-amine is sourced from PubChem (CID 155329435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).