3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine

C14H16N4O — CID 107051748

IUPAC3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2cn(C)nn2)c(C#CCN)c1
InChIInChI=1S/C14H16N4O/c1-11-5-6-14(12(8-11)4-3-7-15)19-10-13-9-18(2)17-16-13/h5-6,8-9H,7,10,15H2,1-2H3
InChIKeyKZCISFRMMRWFDU-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.01
Rot. Bonds3

About 3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine

3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 107051748) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID107051748
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2cn(C)nn2)c(C#CCN)c1
InChIInChI=1S/C14H16N4O/c1-11-5-6-14(12(8-11)4-3-7-15)19-10-13-9-18(2)17-16-13/h5-6,8-9H,7,10,15H2,1-2H3
InChIKeyKZCISFRMMRWFDU-UHFFFAOYSA-N
XLogP1.01
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole
CID 103866242
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523
3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051745
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801193
3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
CID 60801034
3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 107051631
3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 60921910
3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 103049253
[3-ethoxy-4-[(1-methyltriazol-4-yl)methoxy]phenyl]methanamine
CID 107040783
4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole
CID 107051722

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine (CID 107051748) is 3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine is Cc1ccc(OCc2cn(C)nn2)c(C#CCN)c1.
What is the InChIKey of 3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is KZCISFRMMRWFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-11-5-6-14(12(8-11)4-3-7-15)19-10-13-9-18(2)17-16-13/h5-6,8-9H,7,10,15H2,1-2H3.
What are the key properties of 3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine?
3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 256.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 107051748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).