1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine

C15H22N4O — CID 114419864

IUPAC1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine
SMILESCc1ccc(OCCCn2cc(C(C)N)nn2)cc1C
InChIInChI=1S/C15H22N4O/c1-11-5-6-14(9-12(11)2)20-8-4-7-19-10-15(13(3)16)17-18-19/h5-6,9-10,13H,4,7-8,16H2,1-3H3
InChIKeyONDMEIOTTORWPH-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.38
Rot. Bonds6

About 1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine

1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine (PubChem CID 114419864) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine
PubChem CID114419864
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine
SMILESCc1ccc(OCCCn2cc(C(C)N)nn2)cc1C
InChIInChI=1S/C15H22N4O/c1-11-5-6-14(9-12(11)2)20-8-4-7-19-10-15(13(3)16)17-18-19/h5-6,9-10,13H,4,7-8,16H2,1-3H3
InChIKeyONDMEIOTTORWPH-UHFFFAOYSA-N
XLogP2.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine (CID 114419864) is 1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine is Cc1ccc(OCCCn2cc(C(C)N)nn2)cc1C.
What is the InChIKey of 1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine?
The InChIKey is ONDMEIOTTORWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-11-5-6-14(9-12(11)2)20-8-4-7-19-10-15(13(3)16)17-18-19/h5-6,9-10,13H,4,7-8,16H2,1-3H3.
What are the key properties of 1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine?
1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine has a molecular weight of 274.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).