(2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine

C15H19N3O2 — CID 95276384

IUPAC(2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@H](NCc1cccc2c1OCO2)[C@H](C)n1cccn1
InChIInChI=1S/C15H19N3O2/c1-11(12(2)18-8-4-7-17-18)16-9-13-5-3-6-14-15(13)20-10-19-14/h3-8,11-12,16H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyQCSCYUHGBLKIAD-RYUDHWBXSA-N
MW273.34 g/mol
LogP2.35
Rot. Bonds5

About (2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine

(2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95276384) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine
PubChem CID95276384
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@H](NCc1cccc2c1OCO2)[C@H](C)n1cccn1
InChIInChI=1S/C15H19N3O2/c1-11(12(2)18-8-4-7-17-18)16-9-13-5-3-6-14-15(13)20-10-19-14/h3-8,11-12,16H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyQCSCYUHGBLKIAD-RYUDHWBXSA-N
XLogP2.35
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95277106
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine
CID 93276562
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
N-(1,3-benzodioxol-4-ylmethyl)-1-cyclopentylethanamine
CID 62634107
N-(1,3-benzodioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 115372431
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702942
(2R,3S)-3-pyrazol-1-yl-N-(pyridin-2-ylmethyl)butan-2-amine
CID 95274019
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine
CID 163366686

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine (CID 95276384) is (2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine is C[C@H](NCc1cccc2c1OCO2)[C@H](C)n1cccn1.
What is the InChIKey of (2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is QCSCYUHGBLKIAD-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(12(2)18-8-4-7-17-18)16-9-13-5-3-6-14-15(13)20-10-19-14/h3-8,11-12,16H,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine?
(2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 273.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95276384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).