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

C13H18N4O — CID 115682028

IUPAC2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
SMILESCOc1ccc(CCNCc2cnnn2C)cc1
InChIInChI=1S/C13H18N4O/c1-17-12(10-15-16-17)9-14-8-7-11-3-5-13(18-2)6-4-11/h3-6,10,14H,7-9H2,1-2H3
InChIKeyMALYWXRSYKJYDQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.16
Rot. Bonds6

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

2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 115682028) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
PubChem CID115682028
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
SMILESCOc1ccc(CCNCc2cnnn2C)cc1
InChIInChI=1S/C13H18N4O/c1-17-12(10-15-16-17)9-14-8-7-11-3-5-13(18-2)6-4-11/h3-6,10,14H,7-9H2,1-2H3
InChIKeyMALYWXRSYKJYDQ-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62758750
N-[(4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694398
2-(4-methoxyphenyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
CID 62741768
methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate
CID 115978304
N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 16753278
N-(2-bromoethyl)-2-(4-methoxyphenyl)ethanamine
CID 114505272
2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115689890
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
N-[(3-methyltriazol-4-yl)methyl]-1-phenylmethanamine
CID 115682087
N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine
CID 115682072
N-[(3-methyltriazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 115682543
2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17292499

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine (CID 115682028) is 2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine is COc1ccc(CCNCc2cnnn2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is MALYWXRSYKJYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17-12(10-15-16-17)9-14-8-7-11-3-5-13(18-2)6-4-11/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine?
2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 246.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115682028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).