1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine

C13H26N4O — CID 129118003

IUPAC1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(CC(C)(C)CCOC(C)C)nn1
InChIInChI=1S/C13H26N4O/c1-11(2)18-7-6-13(3,4)10-17-9-12(8-14-5)15-16-17/h9,11,14H,6-8,10H2,1-5H3
InChIKeySWDUPZFCFRVPQR-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.84
Rot. Bonds8

About 1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine

1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine (PubChem CID 129118003) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine
PubChem CID129118003
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(CC(C)(C)CCOC(C)C)nn1
InChIInChI=1S/C13H26N4O/c1-11(2)18-7-6-13(3,4)10-17-9-12(8-14-5)15-16-17/h9,11,14H,6-8,10H2,1-5H3
InChIKeySWDUPZFCFRVPQR-UHFFFAOYSA-N
XLogP1.84
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine (CID 129118003) is 1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine is CNCc1cn(CC(C)(C)CCOC(C)C)nn1.
What is the InChIKey of 1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine?
The InChIKey is SWDUPZFCFRVPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-11(2)18-7-6-13(3,4)10-17-9-12(8-14-5)15-16-17/h9,11,14H,6-8,10H2,1-5H3.
What are the key properties of 1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine?
1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine has a molecular weight of 254.38 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethyl-4-propan-2-yloxybutyl)triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 129118003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).