N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline

C13H18N4O — CID 115682687

IUPACN-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline
SMILESCCCOc1ccccc1NCc1cnnn1C
InChIInChI=1S/C13H18N4O/c1-3-8-18-13-7-5-4-6-12(13)14-9-11-10-15-16-17(11)2/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyXZMAOMDTVQJDBG-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.22
Rot. Bonds6

About N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline

N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline (PubChem CID 115682687) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline.

Molecular Properties

Compound NameN-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline
PubChem CID115682687
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline
SMILESCCCOc1ccccc1NCc1cnnn1C
InChIInChI=1S/C13H18N4O/c1-3-8-18-13-7-5-4-6-12(13)14-9-11-10-15-16-17(11)2/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyXZMAOMDTVQJDBG-UHFFFAOYSA-N
XLogP2.22
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(3-methyltriazol-4-yl)methylamino]phenoxy]propanamide
CID 115744008
2-[4-[(2-propoxyanilino)methyl]triazol-1-yl]ethanol
CID 66269794
2-methylsulfonyl-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 113483013
2-propoxy-N-(pyrazin-2-ylmethyl)aniline
CID 62761631
N-[(5-ethylfuran-2-yl)methyl]-2-propoxyaniline
CID 62346504
3-[(3-methoxyphenyl)methoxy]-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 75389970
N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline
CID 62748401
N-[(3-methyltriazol-4-yl)methyl]-2-pyrazol-1-ylpyridin-3-amine
CID 104599717
N-(2-methylpropyl)-2-propoxyaniline
CID 43682255
2,2-dimethyl-3-(2-propoxyanilino)propan-1-ol
CID 81414196
1-[4-[[2-[(3-methyltriazol-4-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone
CID 139003970
4-fluoro-2-methyl-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 115685525

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline?
The IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline (CID 115682687) is N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline.
What is the SMILES notation for N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline?
The canonical SMILES for N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline is CCCOc1ccccc1NCc1cnnn1C.
What is the InChIKey of N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline?
The InChIKey is XZMAOMDTVQJDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-8-18-13-7-5-4-6-12(13)14-9-11-10-15-16-17(11)2/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline?
N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline has a molecular weight of 246.31 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyltriazol-4-yl)methyl]-2-propoxyaniline is sourced from PubChem (CID 115682687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).