4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine

C14H20N4O — CID 104539015

IUPAC4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine
SMILESCOCc1cccc(-n2cc(CCCCN)nn2)c1
InChIInChI=1S/C14H20N4O/c1-19-11-12-5-4-7-14(9-12)18-10-13(16-17-18)6-2-3-8-15/h4-5,7,9-10H,2-3,6,8,11,15H2,1H3
InChIKeyQSHASLJCVZSIGI-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.70
Rot. Bonds7

About 4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine

4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine (PubChem CID 104539015) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine
PubChem CID104539015
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine
SMILESCOCc1cccc(-n2cc(CCCCN)nn2)c1
InChIInChI=1S/C14H20N4O/c1-19-11-12-5-4-7-14(9-12)18-10-13(16-17-18)6-2-3-8-15/h4-5,7,9-10H,2-3,6,8,11,15H2,1H3
InChIKeyQSHASLJCVZSIGI-UHFFFAOYSA-N
XLogP1.70
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.70
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 4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine (CID 104539015) is 4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine is COCc1cccc(-n2cc(CCCCN)nn2)c1.
What is the InChIKey of 4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine?
The InChIKey is QSHASLJCVZSIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-19-11-12-5-4-7-14(9-12)18-10-13(16-17-18)6-2-3-8-15/h4-5,7,9-10H,2-3,6,8,11,15H2,1H3.
What are the key properties of 4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine?
4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine has a molecular weight of 260.34 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).