6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol

C15H23NO3 — CID 63842251

IUPAC6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCC(CC)C(C)NCc1cc2c(cc1O)OCO2
InChIInChI=1S/C15H23NO3/c1-4-11(5-2)10(3)16-8-12-6-14-15(7-13(12)17)19-9-18-14/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3
InChIKeyWBSMUSOZLAPSEJ-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.04
Rot. Bonds6

About 6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol

6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 63842251) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID63842251
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCC(CC)C(C)NCc1cc2c(cc1O)OCO2
InChIInChI=1S/C15H23NO3/c1-4-11(5-2)10(3)16-8-12-6-14-15(7-13(12)17)19-9-18-14/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3
InChIKeyWBSMUSOZLAPSEJ-UHFFFAOYSA-N
XLogP3.04
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 55013118
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81391191
6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81349985
6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81369234
6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
CID 103855082
6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81363015
6-(bromomethyl)-1,3-benzodioxol-5-ol
CID 130132308
6-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 78954341
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 115621668
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol (CID 63842251) is 6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol is CCC(CC)C(C)NCc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is WBSMUSOZLAPSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-11(5-2)10(3)16-8-12-6-14-15(7-13(12)17)19-9-18-14/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3.
What are the key properties of 6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 265.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 63842251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).