(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine

C13H19NO2 — CID 93341377

IUPAC(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
SMILESCCN[C@H](CC)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO2/c1-3-11(14-4-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3/t11-/m1/s1
InChIKeyIYZPKSQJPVUWRO-LLVKDONJSA-N
MW221.30 g/mol
LogP2.35
Rot. Bonds5

About (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine

(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine (PubChem CID 93341377) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
PubChem CID93341377
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
SMILESCCN[C@H](CC)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO2/c1-3-11(14-4-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3/t11-/m1/s1
InChIKeyIYZPKSQJPVUWRO-LLVKDONJSA-N
XLogP2.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-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

1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine
CID 171439698
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
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride
CID 22007036
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine (CID 93341377) is (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine is CCN[C@H](CC)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine?
The InChIKey is IYZPKSQJPVUWRO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-11(14-4-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine?
(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine has a molecular weight of 221.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine is sourced from PubChem (CID 93341377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).