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

C14H21NO3 — CID 55013118

IUPAC6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCC(C)C(C)NCc1cc2c(cc1O)OCO2
InChIInChI=1S/C14H21NO3/c1-4-9(2)10(3)15-7-11-5-13-14(6-12(11)16)18-8-17-13/h5-6,9-10,15-16H,4,7-8H2,1-3H3
InChIKeyZKMICAGICRMYKU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.65
Rot. Bonds5

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

6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 55013118) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID55013118
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCC(C)C(C)NCc1cc2c(cc1O)OCO2
InChIInChI=1S/C14H21NO3/c1-4-9(2)10(3)15-7-11-5-13-14(6-12(11)16)18-8-17-13/h5-6,9-10,15-16H,4,7-8H2,1-3H3
InChIKeyZKMICAGICRMYKU-UHFFFAOYSA-N
XLogP2.65
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 63842251
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81391191
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
CID 115644584
6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81349985
6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
CID 103855082
6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81369234
6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81363015
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
CID 54949952
6-(bromomethyl)-1,3-benzodioxol-5-ol
CID 130132308
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
6-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 78954341

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol (CID 55013118) is 6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol is CCC(C)C(C)NCc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is ZKMICAGICRMYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-9(2)10(3)15-7-11-5-13-14(6-12(11)16)18-8-17-13/h5-6,9-10,15-16H,4,7-8H2,1-3H3.
What are the key properties of 6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 251.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 55013118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).