N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine

C13H18N4O2 — CID 106598180

IUPACN-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine
SMILESCNCc1cccc(OCCOc2ncn(C)n2)c1
InChIInChI=1S/C13H18N4O2/c1-14-9-11-4-3-5-12(8-11)18-6-7-19-13-15-10-17(2)16-13/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyUPIOBMMQRHCUTL-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.99
Rot. Bonds7

About N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine

N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine (PubChem CID 106598180) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine
PubChem CID106598180
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC NameN-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine
SMILESCNCc1cccc(OCCOc2ncn(C)n2)c1
InChIInChI=1S/C13H18N4O2/c1-14-9-11-4-3-5-12(8-11)18-6-7-19-13-15-10-17(2)16-13/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyUPIOBMMQRHCUTL-UHFFFAOYSA-N
XLogP0.99
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-[3-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
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1-[3-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62419745
N-methyl-1-[3-[2-(3,4,5-trimethylpyrazol-1-yl)ethoxy]phenyl]methanamine
CID 62442521
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1-[3-[2-(benzimidazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
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1-[3-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 22931996
N-methyl-1-[3-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]methanamine
CID 63649076
N-ethyl-2-[3-(methylaminomethyl)phenoxy]ethanamine
CID 141109153
6-[3-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702363
1-[3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]phenyl]-N-methylmethanamine
CID 103406632

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine (CID 106598180) is N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine is CNCc1cccc(OCCOc2ncn(C)n2)c1.
What is the InChIKey of N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine?
The InChIKey is UPIOBMMQRHCUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-14-9-11-4-3-5-12(8-11)18-6-7-19-13-15-10-17(2)16-13/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine?
N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine has a molecular weight of 262.31 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine is sourced from PubChem (CID 106598180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).