2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol

C13H19NO3 — CID 79254249

IUPAC2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
SMILESCC(C)C(CO)NCc1cccc2c1OCO2
InChIInChI=1S/C13H19NO3/c1-9(2)11(7-15)14-6-10-4-3-5-12-13(10)17-8-16-12/h3-5,9,11,14-15H,6-8H2,1-2H3
InChIKeyCEMRPDBMOYOIMC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.52
Rot. Bonds5

About 2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol

2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol (PubChem CID 79254249) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
PubChem CID79254249
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
SMILESCC(C)C(CO)NCc1cccc2c1OCO2
InChIInChI=1S/C13H19NO3/c1-9(2)11(7-15)14-6-10-4-3-5-12-13(10)17-8-16-12/h3-5,9,11,14-15H,6-8H2,1-2H3
InChIKeyCEMRPDBMOYOIMC-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 114176310
2-(1,3-benzodioxol-4-ylmethylamino)-2-(furan-2-yl)ethanol
CID 111470467
3-(1,3-benzodioxol-4-ylmethylamino)butanamide
CID 115676498
N-(1,3-benzodioxol-4-ylmethyl)-1-cyclopentylethanamine
CID 62634107
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
5-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
CID 103859505
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
CID 61213022
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol (CID 79254249) is 2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol is CC(C)C(CO)NCc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol?
The InChIKey is CEMRPDBMOYOIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)11(7-15)14-6-10-4-3-5-12-13(10)17-8-16-12/h3-5,9,11,14-15H,6-8H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol?
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol has a molecular weight of 237.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 79254249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).