2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine

C11H15NO2 — CID 83830382

IUPAC2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine
SMILESCC(C)(CN)c1cccc2c1OCO2
InChIInChI=1S/C11H15NO2/c1-11(2,6-12)8-4-3-5-9-10(8)14-7-13-9/h3-5H,6-7,12H2,1-2H3
InChIKeyWLBUCTAREDAXEB-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.65
Rot. Bonds2

About 2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine

2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine (PubChem CID 83830382) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine
PubChem CID83830382
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine
SMILESCC(C)(CN)c1cccc2c1OCO2
InChIInChI=1S/C11H15NO2/c1-11(2,6-12)8-4-3-5-9-10(8)14-7-13-9/h3-5H,6-7,12H2,1-2H3
InChIKeyWLBUCTAREDAXEB-UHFFFAOYSA-N
XLogP1.65
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole
CID 83693436
2-(1,3-benzodioxol-4-yl)-2-methylpropanal
CID 83685028
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088
2-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 105424248
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate
CID 157180523
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117329555
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine (CID 83830382) is 2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine is CC(C)(CN)c1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine?
The InChIKey is WLBUCTAREDAXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(2,6-12)8-4-3-5-9-10(8)14-7-13-9/h3-5H,6-7,12H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine?
2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine has a molecular weight of 193.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 83830382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).