6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol

C14H21NO3 — CID 55012501

IUPAC6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCCCCCNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-15-9-11-7-13-14(8-12(11)16)18-10-17-13/h7-8,15-16H,2-6,9-10H2,1H3
InChIKeyUKYVEAITSVENPK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.79
Rot. Bonds7

About 6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol

6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 55012501) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID55012501
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCCCCCNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-15-9-11-7-13-14(8-12(11)16)18-10-17-13/h7-8,15-16H,2-6,9-10H2,1H3
InChIKeyUKYVEAITSVENPK-UHFFFAOYSA-N
XLogP2.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol (CID 55012501) is 6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol is CCCCCCNCc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is UKYVEAITSVENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-4-5-6-15-9-11-7-13-14(8-12(11)16)18-10-17-13/h7-8,15-16H,2-6,9-10H2,1H3.
What are the key properties of 6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 251.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 55012501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).