3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine

C12H21N3 — CID 95613845

IUPAC3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine
SMILESCC(C)=CCN[C@H](C)[C@@H](C)n1cccn1
InChIInChI=1S/C12H21N3/c1-10(2)6-8-13-11(3)12(4)15-9-5-7-14-15/h5-7,9,11-13H,8H2,1-4H3/t11-,12-/m1/s1
InChIKeyKPUZXBWJEQNLMX-VXGBXAGGSA-N
MW207.32 g/mol
LogP2.39
Rot. Bonds5

About 3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine

3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine (PubChem CID 95613845) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine
PubChem CID95613845
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine
SMILESCC(C)=CCN[C@H](C)[C@@H](C)n1cccn1
InChIInChI=1S/C12H21N3/c1-10(2)6-8-13-11(3)12(4)15-9-5-7-14-15/h5-7,9,11-13H,8H2,1-4H3/t11-,12-/m1/s1
InChIKeyKPUZXBWJEQNLMX-VXGBXAGGSA-N
XLogP2.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine (CID 95613845) is 3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine is CC(C)=CCN[C@H](C)[C@@H](C)n1cccn1.
What is the InChIKey of 3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine?
The InChIKey is KPUZXBWJEQNLMX-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H21N3/c1-10(2)6-8-13-11(3)12(4)15-9-5-7-14-15/h5-7,9,11-13H,8H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of 3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine?
3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]but-2-en-1-amine is sourced from PubChem (CID 95613845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).