1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol

C13H19NO3 — CID 65107806

IUPAC1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
SMILESCCC(C)(O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO3/c1-3-13(2,15)8-14-7-10-4-5-11-12(6-10)17-9-16-11/h4-6,14-15H,3,7-9H2,1-2H3
InChIKeyVOKIXNZUDQBBRX-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.67
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol

1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol (PubChem CID 65107806) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
PubChem CID65107806
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
SMILESCCC(C)(O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO3/c1-3-13(2,15)8-14-7-10-4-5-11-12(6-10)17-9-16-11/h4-6,14-15H,3,7-9H2,1-2H3
InChIKeyVOKIXNZUDQBBRX-UHFFFAOYSA-N
XLogP1.67
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate
CID 104644435
3-(1,3-benzodioxol-5-ylmethylamino)-N,2,2-trimethylpropanamide
CID 106275482
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1-[(3,4-dichlorophenyl)methylamino]-2-methylbutan-2-ol
CID 63680596
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine
CID 113471614
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
1-[(4-iodophenyl)methylamino]-2-methylbutan-2-ol
CID 65478827
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol (CID 65107806) is 1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol is CCC(C)(O)CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol?
The InChIKey is VOKIXNZUDQBBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-13(2,15)8-14-7-10-4-5-11-12(6-10)17-9-16-11/h4-6,14-15H,3,7-9H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol?
1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol has a molecular weight of 237.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol is sourced from PubChem (CID 65107806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).