N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine

C12H21N3 — CID 114616836

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1ccn(C(C)CC)n1
InChIInChI=1S/C12H21N3/c1-5-11(4)15-7-6-12(14-15)9-13-8-10(2)3/h6-7,11,13H,2,5,8-9H2,1,3-4H3
InChIKeyNUEFNEXKUMGYAA-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.52
Rot. Bonds6

About N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 114616836) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine
PubChem CID114616836
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1ccn(C(C)CC)n1
InChIInChI=1S/C12H21N3/c1-5-11(4)15-7-6-12(14-15)9-13-8-10(2)3/h6-7,11,13H,2,5,8-9H2,1,3-4H3
InChIKeyNUEFNEXKUMGYAA-UHFFFAOYSA-N
XLogP2.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.52
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

2-[(1-butan-2-ylpyrazol-3-yl)methylamino]acetamide
CID 64801986
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
4-[(1-butan-2-ylpyrazol-3-yl)methylamino]-3-methylbutan-1-ol
CID 66091379
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 64799338
[1-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]cyclopropyl]methanol
CID 115454619
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 64800314
2-[2-[(1-butan-2-ylpyrazol-3-yl)methylamino]ethoxy]acetamide
CID 106237971
2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]prop-2-en-1-amine
CID 114615905
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 64799883
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopentylethanamine
CID 64801820
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine
CID 64800468

Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine (CID 114616836) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine is C=C(C)CNCc1ccn(C(C)CC)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is NUEFNEXKUMGYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-5-11(4)15-7-6-12(14-15)9-13-8-10(2)3/h6-7,11,13H,2,5,8-9H2,1,3-4H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 114616836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).