2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine

C12H17NO2 — CID 82283449

IUPAC2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
SMILESCC(C)C(C)(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2/c1-8(2)12(3,13)9-4-5-10-11(6-9)15-7-14-10/h4-6,8H,7,13H2,1-3H3
InChIKeyRZBLHLMKHYUCID-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.25
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine

2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine (PubChem CID 82283449) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
PubChem CID82283449
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
SMILESCC(C)C(C)(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2/c1-8(2)12(3,13)9-4-5-10-11(6-9)15-7-14-10/h4-6,8H,7,13H2,1-3H3
InChIKeyRZBLHLMKHYUCID-UHFFFAOYSA-N
XLogP2.25
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol
CID 162733869
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
CID 82127786
5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
CID 154618355
1-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylethanamine
CID 22299281
3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839632
2-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-1-amine
CID 83837134
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpentan-3-amine
CID 62790779

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine (CID 82283449) is 2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine is CC(C)C(C)(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine?
The InChIKey is RZBLHLMKHYUCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)12(3,13)9-4-5-10-11(6-9)15-7-14-10/h4-6,8H,7,13H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine?
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine has a molecular weight of 207.27 g/mol, XLogP of 2.25, 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-5-yl)-3-methylbutan-2-amine is sourced from PubChem (CID 82283449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).