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

C20H22N4O — CID 46994456

IUPAC1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
SMILESC=C(C)COc1cccc(CNCc2ccccc2-n2cncn2)c1
InChIInChI=1S/C20H22N4O/c1-16(2)13-25-19-8-5-6-17(10-19)11-21-12-18-7-3-4-9-20(18)24-15-22-14-23-24/h3-10,14-15,21H,1,11-13H2,2H3
InChIKeyDSCAHZTXOTZYCP-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.51
Rot. Bonds8

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

1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine (PubChem CID 46994456) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
PubChem CID46994456
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
SMILESC=C(C)COc1cccc(CNCc2ccccc2-n2cncn2)c1
InChIInChI=1S/C20H22N4O/c1-16(2)13-25-19-8-5-6-17(10-19)11-21-12-18-7-3-4-9-20(18)24-15-22-14-23-24/h3-10,14-15,21H,1,11-13H2,2H3
InChIKeyDSCAHZTXOTZYCP-UHFFFAOYSA-N
XLogP3.51
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 43282075
N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54849949
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine
CID 54855852
3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 54848934
4-[[[3-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide
CID 46998054
N-[(2-fluorophenyl)methyl]-1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 47019358
N-[(2-methylphenyl)methyl]-2-[3-(1,2,4-triazol-1-yl)phenoxy]acetamide
CID 71986345
3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenol
CID 47067947
N-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]-1-phenylmethanamine
CID 54847985
N-[(3-ethoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258303
2-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 170769259
(2R)-2-naphthalen-2-yloxy-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 97136134

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
The IUPAC name of 1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine (CID 46994456) is 1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine is C=C(C)COc1cccc(CNCc2ccccc2-n2cncn2)c1.
What is the InChIKey of 1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
The InChIKey is DSCAHZTXOTZYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-16(2)13-25-19-8-5-6-17(10-19)11-21-12-18-7-3-4-9-20(18)24-15-22-14-23-24/h3-10,14-15,21H,1,11-13H2,2H3.
What are the key properties of 1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine has a molecular weight of 334.42 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine is sourced from PubChem (CID 46994456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).