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

C11H15NO2 — CID 54579998

IUPAC(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
SMILESCC[C@H](N)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3/t9-/m0/s1
InChIKeyVHMRXGAIDDCGDU-VIFPVBQESA-N
MW193.25 g/mol
LogP1.70
Rot. Bonds3

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

(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine (PubChem CID 54579998) 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)butan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
PubChem CID54579998
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
SMILESCC[C@H](N)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3/t9-/m0/s1
InChIKeyVHMRXGAIDDCGDU-VIFPVBQESA-N
XLogP1.70
TPSA44.48 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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(1,3-benzodioxol-5-yl)butan-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

Related Compounds

(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 170893090
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
(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
CID 93341377
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
(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
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine (CID 54579998) is (2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine is CC[C@H](N)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine?
The InChIKey is VHMRXGAIDDCGDU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine?
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine has a molecular weight of 193.25 g/mol, XLogP of 1.70, 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)butan-2-amine is sourced from PubChem (CID 54579998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).