2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine

C9H18N4 — CID 62757242

IUPAC2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
SMILESCCC(C)CNCc1cn(C)nn1
InChIInChI=1S/C9H18N4/c1-4-8(2)5-10-6-9-7-13(3)12-11-9/h7-8,10H,4-6H2,1-3H3
InChIKeyGFWRJJXHYKUOSB-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.95
Rot. Bonds5

About 2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine

2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine (PubChem CID 62757242) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
PubChem CID62757242
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
SMILESCCC(C)CNCc1cn(C)nn1
InChIInChI=1S/C9H18N4/c1-4-8(2)5-10-6-9-7-13(3)12-11-9/h7-8,10H,4-6H2,1-3H3
InChIKeyGFWRJJXHYKUOSB-UHFFFAOYSA-N
XLogP0.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine (CID 62757242) is 2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine is CCC(C)CNCc1cn(C)nn1.
What is the InChIKey of 2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine?
The InChIKey is GFWRJJXHYKUOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-4-8(2)5-10-6-9-7-13(3)12-11-9/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine?
2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine has a molecular weight of 182.27 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 62757242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).