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

C16H25NO3 — CID 78916444

IUPAC6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCCCCCCCNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-17-11-13-9-15-16(10-14(13)18)20-12-19-15/h9-10,17-18H,2-8,11-12H2,1H3
InChIKeyARWCEFCRXWHFQF-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.57
Rot. Bonds9

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

6-[(octylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 78916444) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 6-[(octylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID78916444
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCCCCCCCNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-17-11-13-9-15-16(10-14(13)18)20-12-19-15/h9-10,17-18H,2-8,11-12H2,1H3
InChIKeyARWCEFCRXWHFQF-UHFFFAOYSA-N
XLogP3.57
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.57
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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Related Compounds

6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
CID 55013066
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 113251456
2-[(decylamino)methyl]-4,6-difluorophenol
CID 143926672
6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 115621668
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771

Frequently Asked Questions

What is the IUPAC name of 6-[(octylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(octylamino)methyl]-1,3-benzodioxol-5-ol (CID 78916444) is 6-[(octylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(octylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(octylamino)methyl]-1,3-benzodioxol-5-ol is CCCCCCCCNCc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[(octylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is ARWCEFCRXWHFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-17-11-13-9-15-16(10-14(13)18)20-12-19-15/h9-10,17-18H,2-8,11-12H2,1H3.
What are the key properties of 6-[(octylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 279.38 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(octylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 78916444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).