(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine

C12H17NO3 — CID 82080454

IUPAC(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
SMILESCC(C)[C@H](N)COc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c1-8(2)10(13)6-14-9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10H,6-7,13H2,1-2H3/t10-/m1/s1
InChIKeyOPDHEHVFVVGAET-SNVBAGLBSA-N
MW223.27 g/mol
LogP1.78
Rot. Bonds4

About (2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine

(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine (PubChem CID 82080454) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
PubChem CID82080454
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
SMILESCC(C)[C@H](N)COc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c1-8(2)10(13)6-14-9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10H,6-7,13H2,1-2H3/t10-/m1/s1
InChIKeyOPDHEHVFVVGAET-SNVBAGLBSA-N
XLogP1.78
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
CID 43174885
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
2-(1,3-benzodioxol-5-yloxy)-1-cyclopentylethanamine
CID 104748816
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
1-(1,3-benzodioxol-5-yloxy)-2-methylpropan-2-amine
CID 28917569
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole
CID 64757101
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine (CID 82080454) is (2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine is CC(C)[C@H](N)COc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine?
The InChIKey is OPDHEHVFVVGAET-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)10(13)6-14-9-3-4-11-12(5-9)16-7-15-11/h3-5,8,10H,6-7,13H2,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine?
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine has a molecular weight of 223.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine is sourced from PubChem (CID 82080454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).