(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol

C11H15NO3 — CID 151168520

IUPAC(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
SMILESCN[C@H](CO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO3/c1-12-9(6-13)4-8-2-3-10-11(5-8)15-7-14-10/h2-3,5,9,12-13H,4,6-7H2,1H3/t9-/m0/s1
InChIKeyNBTUVKFNPBUHTC-VIFPVBQESA-N
MW209.24 g/mol
LogP0.54
Rot. Bonds4

About (2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol

(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol (PubChem CID 151168520) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
PubChem CID151168520
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
SMILESCN[C@H](CO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO3/c1-12-9(6-13)4-8-2-3-10-11(5-8)15-7-14-10/h2-3,5,9,12-13H,4,6-7H2,1H3/t9-/m0/s1
InChIKeyNBTUVKFNPBUHTC-VIFPVBQESA-N
XLogP0.54
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
CID 93341377
2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 170893090
3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine
CID 59668159
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
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-1-ol
CID 116930737
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol?
The IUPAC name of (2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol (CID 151168520) is (2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol.
What is the SMILES notation for (2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol?
The canonical SMILES for (2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol is CN[C@H](CO)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol?
The InChIKey is NBTUVKFNPBUHTC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO3/c1-12-9(6-13)4-8-2-3-10-11(5-8)15-7-14-10/h2-3,5,9,12-13H,4,6-7H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol?
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol has a molecular weight of 209.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol is sourced from PubChem (CID 151168520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).