(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine

C11H15NO2 — CID 854031

IUPAC(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
SMILESCN[C@@H](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1
InChIKeySHXWCVYOXRDMCX-QMMMGPOBSA-N
MW193.25 g/mol
LogP1.57
Rot. Bonds3

About (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine

(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine (PubChem CID 854031) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
PubChem CID854031
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
SMILESCN[C@@H](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1
InChIKeySHXWCVYOXRDMCX-QMMMGPOBSA-N
XLogP1.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine
CID 67523846
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]cyclobutanamine
CID 170759950
3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine
CID 59668159
(2S)-1-(2,3-dihydro-1,3-benzoxazol-6-yl)-N-methylpropan-2-amine
CID 170089150
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
CID 146760748
CID 146760748
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine
CID 168896187

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine (CID 854031) is (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine is CN[C@@H](C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine?
The InChIKey is SHXWCVYOXRDMCX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine?
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine has a molecular weight of 193.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 854031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).