2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine

C13H18N4O — CID 103698589

IUPAC2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCOc1cccc(CCNCc2cn(C)nn2)c1
InChIInChI=1S/C13H18N4O/c1-17-10-12(15-16-17)9-14-7-6-11-4-3-5-13(8-11)18-2/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeySABVZXIBYWBIIQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.16
Rot. Bonds6

About 2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine

2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 103698589) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
PubChem CID103698589
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCOc1cccc(CCNCc2cn(C)nn2)c1
InChIInChI=1S/C13H18N4O/c1-17-10-12(15-16-17)9-14-7-6-11-4-3-5-13(8-11)18-2/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeySABVZXIBYWBIIQ-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

N-[(1-tert-butyltriazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 103527049
N-ethyl-2-[(3-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053022
2-[(3-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107052825
4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole
CID 107058155
2-(3-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 25248276
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
2-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 39357471
N-[(2-ethylphenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 107850248
2-(3-methoxyphenyl)-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 107852234
2-(3-methoxyphenyl)-N-[(2-propylpyrazol-3-yl)methyl]ethanamine;hydrochloride
CID 126966945

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine (CID 103698589) is 2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine is COc1cccc(CCNCc2cn(C)nn2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is SABVZXIBYWBIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17-10-12(15-16-17)9-14-7-6-11-4-3-5-13(8-11)18-2/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
2-(3-methoxyphenyl)-N-[(1-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-(3-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 103698589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).