1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C14H20N4O2 — CID 13071959

IUPAC1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(C)C(O)C(Oc1ccc(N)cc1)n1cncn1
InChIInChI=1S/C14H20N4O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,15H2,1-3H3
InChIKeyCNNZXSCJRMMBMQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.84
Rot. Bonds4

About 1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 13071959) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID13071959
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(C)C(O)C(Oc1ccc(N)cc1)n1cncn1
InChIInChI=1S/C14H20N4O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,15H2,1-3H3
InChIKeyCNNZXSCJRMMBMQ-UHFFFAOYSA-N
XLogP1.84
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 13071959) is 1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(C)C(O)C(Oc1ccc(N)cc1)n1cncn1.
What is the InChIKey of 1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is CNNZXSCJRMMBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,15H2,1-3H3.
What are the key properties of 1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 276.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 13071959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).