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

C14H21NO3 — CID 115621668

IUPAC6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCCC(C)(C)NCc1cc2c(cc1O)OCO2
InChIInChI=1S/C14H21NO3/c1-4-5-14(2,3)15-8-10-6-12-13(7-11(10)16)18-9-17-12/h6-7,15-16H,4-5,8-9H2,1-3H3
InChIKeyBQSQCPCXQBYCNH-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.79
Rot. Bonds5

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

6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 115621668) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID115621668
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCCC(C)(C)NCc1cc2c(cc1O)OCO2
InChIInChI=1S/C14H21NO3/c1-4-5-14(2,3)15-8-10-6-12-13(7-11(10)16)18-9-17-12/h6-7,15-16H,4-5,8-9H2,1-3H3
InChIKeyBQSQCPCXQBYCNH-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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

N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine
CID 113471614
3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol
CID 115134094
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444
6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 103839025
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 63842251
6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 55013118
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
CID 55013066
tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate
CID 107237244
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol (CID 115621668) is 6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol is CCCC(C)(C)NCc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is BQSQCPCXQBYCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-5-14(2,3)15-8-10-6-12-13(7-11(10)16)18-9-17-12/h6-7,15-16H,4-5,8-9H2,1-3H3.
What are the key properties of 6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 251.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 115621668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).