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

C10H13NO2 — CID 3050061

IUPAC(2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine
SMILESC[C@H](N)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/t7-/m0/s1
InChIKeyNGBBVGZWCFBOGO-ZETCQYMHSA-N
MW179.22 g/mol
LogP1.30
Rot. Bonds2

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

(2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine (PubChem CID 3050061) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine
PubChem CID3050061
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine
SMILESC[C@H](N)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/t7-/m0/s1
InChIKeyNGBBVGZWCFBOGO-ZETCQYMHSA-N
XLogP1.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine (CID 3050061) is (2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine is C[C@H](N)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine?
The InChIKey is NGBBVGZWCFBOGO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine?
(2S)-1-(1,3-benzodioxol-5-yl)propan-2-amine has a molecular weight of 179.22 g/mol, XLogP of 1.30, 2 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)propan-2-amine is sourced from PubChem (CID 3050061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).