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

C13H19NO3 — CID 65332790

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
SMILESCC(NCc1ccc2c(c1)OCO2)C(C)(C)O
InChIInChI=1S/C13H19NO3/c1-9(13(2,3)15)14-7-10-4-5-11-12(6-10)17-8-16-11/h4-6,9,14-15H,7-8H2,1-3H3
InChIKeyQLNAEDYGKCUONB-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.66
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol (PubChem CID 65332790) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
PubChem CID65332790
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
SMILESCC(NCc1ccc2c(c1)OCO2)C(C)(C)O
InChIInChI=1S/C13H19NO3/c1-9(13(2,3)15)14-7-10-4-5-11-12(6-10)17-8-16-11/h4-6,9,14-15H,7-8H2,1-3H3
InChIKeyQLNAEDYGKCUONB-UHFFFAOYSA-N
XLogP1.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65107806
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
CID 77028888
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine
CID 64631127
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexylethanamine
CID 43767433
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol (CID 65332790) is 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol is CC(NCc1ccc2c(c1)OCO2)C(C)(C)O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol?
The InChIKey is QLNAEDYGKCUONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(13(2,3)15)14-7-10-4-5-11-12(6-10)17-8-16-11/h4-6,9,14-15H,7-8H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol?
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol has a molecular weight of 237.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol is sourced from PubChem (CID 65332790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).