3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine

C12H21N3 — CID 95608908

IUPAC3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine
SMILESCC(C)=CCN[C@@H](C)Cn1cc(C)cn1
InChIInChI=1S/C12H21N3/c1-10(2)5-6-13-12(4)9-15-8-11(3)7-14-15/h5,7-8,12-13H,6,9H2,1-4H3/t12-/m0/s1
InChIKeyCPQYUKKOIVGAEQ-LBPRGKRZSA-N
MW207.32 g/mol
LogP2.14
Rot. Bonds5

About 3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine

3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine (PubChem CID 95608908) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine
PubChem CID95608908
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine
SMILESCC(C)=CCN[C@@H](C)Cn1cc(C)cn1
InChIInChI=1S/C12H21N3/c1-10(2)5-6-13-12(4)9-15-8-11(3)7-14-15/h5,7-8,12-13H,6,9H2,1-4H3/t12-/m0/s1
InChIKeyCPQYUKKOIVGAEQ-LBPRGKRZSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-((1-Methyl-1H-pyrazol-4-yl)methyl)piperazine
CID 7022272
1-(1H-pyrazol-1-yl)propan-2-amine
CID 6483888
3-(4-methyl-1H-pyrazol-1-yl)piperidine
CID 54592641
(1-ethyl-1H-pyrazol-4-yl)methanamine
CID 580103
(1-methyl-1H-pyrazol-4-yl)methanamine
CID 671225
((1-ethyl-1H-pyrazol-4-yl)methyl)(methyl)amine
CID 672401
N-methyl-1-(1-methyl-1H-pyrazol-4-yl)methanamine
CID 565445
ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amine
CID 16394860
3-(4-methyl-1H-pyrazol-1-yl)propan-1-amine
CID 4715092
3-(1H-pyrazol-1-yl)butan-2-amine
CID 16641631
2-(4-Methyl-1H-pyrazol-1-yl)ethan-1-amine
CID 19616598
methyl(1-(1-methyl-1H-pyrazol-4-yl)ethyl)amine
CID 23005793

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine (CID 95608908) is 3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine is CC(C)=CCN[C@@H](C)Cn1cc(C)cn1.
What is the InChIKey of 3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine?
The InChIKey is CPQYUKKOIVGAEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H21N3/c1-10(2)5-6-13-12(4)9-15-8-11(3)7-14-15/h5,7-8,12-13H,6,9H2,1-4H3/t12-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine?
3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]but-2-en-1-amine is sourced from PubChem (CID 95608908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).