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

C12H22ClN3 — CID 65026559

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
SMILESCCC(CCl)NCc1ccn(C(C)CC)n1
InChIInChI=1S/C12H22ClN3/c1-4-10(3)16-7-6-12(15-16)9-14-11(5-2)8-13/h6-7,10-11,14H,4-5,8-9H2,1-3H3
InChIKeyXRAHUOHFMCVLBL-UHFFFAOYSA-N
MW243.78 g/mol
LogP2.96
Rot. Bonds7

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

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine (PubChem CID 65026559) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
PubChem CID65026559
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
SMILESCCC(CCl)NCc1ccn(C(C)CC)n1
InChIInChI=1S/C12H22ClN3/c1-4-10(3)16-7-6-12(15-16)9-14-11(5-2)8-13/h6-7,10-11,14H,4-5,8-9H2,1-3H3
InChIKeyXRAHUOHFMCVLBL-UHFFFAOYSA-N
XLogP2.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 64799716
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 83188395
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149
methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate
CID 64800871
3-[(1-butan-2-ylpyrazol-3-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 106349604
(1S)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-cyclohexylethanamine
CID 81385024
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]hexan-3-amine
CID 64799152
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
CID 65468826
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-morpholin-4-ylpropan-2-amine
CID 64801639
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 114616836
1-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-4-methylpentan-2-amine
CID 64784151

Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine (CID 65026559) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine is CCC(CCl)NCc1ccn(C(C)CC)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine?
The InChIKey is XRAHUOHFMCVLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-4-10(3)16-7-6-12(15-16)9-14-11(5-2)8-13/h6-7,10-11,14H,4-5,8-9H2,1-3H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine has a molecular weight of 243.78 g/mol, XLogP of 2.96, 7 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]-1-chlorobutan-2-amine is sourced from PubChem (CID 65026559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).