3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline

C12H16N4O2 — CID 62757012

IUPAC3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCOc1cc(NCc2cn(C)nn2)cc(OC)c1
InChIInChI=1S/C12H16N4O2/c1-16-8-10(14-15-16)7-13-9-4-11(17-2)6-12(5-9)18-3/h4-6,8,13H,7H2,1-3H3
InChIKeyJMXVVOGWQLKFES-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.44
Rot. Bonds5

About 3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline

3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 62757012) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID62757012
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCOc1cc(NCc2cn(C)nn2)cc(OC)c1
InChIInChI=1S/C12H16N4O2/c1-16-8-10(14-15-16)7-13-9-4-11(17-2)6-12(5-9)18-3/h4-6,8,13H,7H2,1-3H3
InChIKeyJMXVVOGWQLKFES-UHFFFAOYSA-N
XLogP1.44
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-5-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 82858152
3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol
CID 82857842
3-bromo-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 178189717
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755449
N-methoxy-1-(1-methyltriazol-4-yl)methanamine
CID 82707197
1-(3,5-dimethoxyphenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045928
3,5-dimethoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 43663863
[3-[(1-methyltriazol-4-yl)methylamino]phenyl]methanol
CID 62757407
N-[(1-methyltriazol-4-yl)methyl]pyrimidin-2-amine
CID 127015751
N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline
CID 62756845
3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine
CID 113297450
2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 103698589

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 62757012) is 3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline is COc1cc(NCc2cn(C)nn2)cc(OC)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is JMXVVOGWQLKFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-16-8-10(14-15-16)7-13-9-4-11(17-2)6-12(5-9)18-3/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 248.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 62757012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).