1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol

C14H19NO3 — CID 123476222

IUPAC1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol
SMILES[H]/N=C(\CC(O)C(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-14(2,3)13(16)7-10(15)9-4-5-11-12(6-9)18-8-17-11/h4-6,13,15-16H,7-8H2,1-3H3/b15-10+
InChIKeyGQNOURJYRKEFQK-XNTDXEJSSA-N
MW249.31 g/mol
LogP2.58
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol

1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol (PubChem CID 123476222) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol
PubChem CID123476222
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol
SMILES[H]/N=C(\CC(O)C(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-14(2,3)13(16)7-10(15)9-4-5-11-12(6-9)18-8-17-11/h4-6,13,15-16H,7-8H2,1-3H3/b15-10+
InChIKeyGQNOURJYRKEFQK-XNTDXEJSSA-N
XLogP2.58
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol (CID 123476222) is 1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol is [H]/N=C(\CC(O)C(C)(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol?
The InChIKey is GQNOURJYRKEFQK-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)13(16)7-10(15)9-4-5-11-12(6-9)18-8-17-11/h4-6,13,15-16H,7-8H2,1-3H3/b15-10+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol?
1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol has a molecular weight of 249.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-1-imino-4,4-dimethylpentan-3-ol is sourced from PubChem (CID 123476222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).