N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine

C11H22N4O — CID 62444979

IUPACN-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine
SMILESCNCc1cn(CCOCCC(C)C)nn1
InChIInChI=1S/C11H22N4O/c1-10(2)4-6-16-7-5-15-9-11(8-12-3)13-14-15/h9-10,12H,4-8H2,1-3H3
InChIKeyYJKAEVYKAIBJDU-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.06
Rot. Bonds8

About N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine

N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine (PubChem CID 62444979) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine
PubChem CID62444979
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC NameN-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine
SMILESCNCc1cn(CCOCCC(C)C)nn1
InChIInChI=1S/C11H22N4O/c1-10(2)4-6-16-7-5-15-9-11(8-12-3)13-14-15/h9-10,12H,4-8H2,1-3H3
InChIKeyYJKAEVYKAIBJDU-UHFFFAOYSA-N
XLogP1.06
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine (CID 62444979) is N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine is CNCc1cn(CCOCCC(C)C)nn1.
What is the InChIKey of N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine?
The InChIKey is YJKAEVYKAIBJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-10(2)4-6-16-7-5-15-9-11(8-12-3)13-14-15/h9-10,12H,4-8H2,1-3H3.
What are the key properties of N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine?
N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine has a molecular weight of 226.32 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62444979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).