3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride

C12H24ClN3O — CID 126966892

IUPAC3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride
SMILESCOCCCNCc1cnn(CC(C)C)c1.Cl
InChIInChI=1S/C12H23N3O.ClH/c1-11(2)9-15-10-12(8-14-15)7-13-5-4-6-16-3;/h8,10-11,13H,4-7,9H2,1-3H3;1H
InChIKeyGKELDKNEEAPGGB-UHFFFAOYSA-N
MW261.80 g/mol
LogP2.09
Rot. Bonds8

About 3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride

3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride (PubChem CID 126966892) has the molecular formula C12H24ClN3O and a molecular weight of 261.80 g/mol. Its IUPAC name is 3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride
PubChem CID126966892
Molecular FormulaC12H24ClN3O
Molecular Weight261.80 g/mol
Exact Mass261.16
IUPAC Name3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride
SMILESCOCCCNCc1cnn(CC(C)C)c1.Cl
InChIInChI=1S/C12H23N3O.ClH/c1-11(2)9-15-10-12(8-14-15)7-13-5-4-6-16-3;/h8,10-11,13H,4-7,9H2,1-3H3;1H
InChIKeyGKELDKNEEAPGGB-UHFFFAOYSA-N
XLogP2.09
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine
CID 122166200
3-methoxy-N-[(1-propylpyrazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 126966218
N',N'-diethyl-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propane-1,3-diamine
CID 122166208
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[1-(2-methylpropyl)pyrazol-4-yl]methanamine
CID 122167670
N-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 95930021
N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride
CID 126968221
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride
CID 126967924
N-[[1-[3-(2-methoxyethoxy)propyl]pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 103412837
3-(2-methoxyethoxy)-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 28721823
N-[(1-benzylpyrazol-4-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 43392652
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
N-[(1-ethenylpyrazol-4-yl)methyl]-5-methoxypentan-1-amine
CID 107094675

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride (CID 126966892) is 3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride is COCCCNCc1cnn(CC(C)C)c1.Cl.
What is the InChIKey of 3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride?
The InChIKey is GKELDKNEEAPGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O.ClH/c1-11(2)9-15-10-12(8-14-15)7-13-5-4-6-16-3;/h8,10-11,13H,4-7,9H2,1-3H3;1H.
What are the key properties of 3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride?
3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride has a molecular weight of 261.80 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 126966892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).