3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine

C19H28N4O — CID 50959792

IUPAC3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine
SMILESC=C(C)COc1cccc(CNC(CC(C)C)c2ncnn2C)c1
InChIInChI=1S/C19H28N4O/c1-14(2)9-18(19-21-13-22-23(19)5)20-11-16-7-6-8-17(10-16)24-12-15(3)4/h6-8,10,13-14,18,20H,3,9,11-12H2,1-2,4-5H3
InChIKeySUKOUALYIKZTLT-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.65
Rot. Bonds9

About 3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine

3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine (PubChem CID 50959792) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine
PubChem CID50959792
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine
SMILESC=C(C)COc1cccc(CNC(CC(C)C)c2ncnn2C)c1
InChIInChI=1S/C19H28N4O/c1-14(2)9-18(19-21-13-22-23(19)5)20-11-16-7-6-8-17(10-16)24-12-15(3)4/h6-8,10,13-14,18,20H,3,9,11-12H2,1-2,4-5H3
InChIKeySUKOUALYIKZTLT-UHFFFAOYSA-N
XLogP3.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine?
The IUPAC name of 3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine (CID 50959792) is 3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine?
The canonical SMILES for 3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine is C=C(C)COc1cccc(CNC(CC(C)C)c2ncnn2C)c1.
What is the InChIKey of 3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine?
The InChIKey is SUKOUALYIKZTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-14(2)9-18(19-21-13-22-23(19)5)20-11-16-7-6-8-17(10-16)24-12-15(3)4/h6-8,10,13-14,18,20H,3,9,11-12H2,1-2,4-5H3.
What are the key properties of 3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine?
3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine has a molecular weight of 328.46 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine is sourced from PubChem (CID 50959792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).