3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine

C17H25N3O — CID 28681591

IUPAC3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
SMILESCC(C)COCCCNCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H25N3O/c1-15(2)14-21-10-6-9-18-11-16-12-19-20(13-16)17-7-4-3-5-8-17/h3-5,7-8,12-13,15,18H,6,9-11,14H2,1-2H3
InChIKeyFDECUDRYCVIJJO-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.02
Rot. Bonds9

About 3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine

3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 28681591) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID28681591
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
SMILESCC(C)COCCCNCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H25N3O/c1-15(2)14-21-10-6-9-18-11-16-12-19-20(13-16)17-7-4-3-5-8-17/h3-5,7-8,12-13,15,18H,6,9-11,14H2,1-2H3
InChIKeyFDECUDRYCVIJJO-UHFFFAOYSA-N
XLogP3.02
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.02
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

2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 61169682
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43590778
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449
3-methylsulfinyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine
CID 115711557
2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 60668857
4-methyl-1-[(1-phenylpyrazol-4-yl)methylamino]pentan-2-ol
CID 103631647
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]propan-1-amine
CID 60760084
(1S)-1-cyclopropyl-2-methoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 97062742
1-cyclopropyl-2-methoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 71916254
N-[(1-methylindol-3-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 107234778
N-[(1-phenylpyrazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)methanamine
CID 54896941

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine (CID 28681591) is 3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine is CC(C)COCCCNCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is FDECUDRYCVIJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-15(2)14-21-10-6-9-18-11-16-12-19-20(13-16)17-7-4-3-5-8-17/h3-5,7-8,12-13,15,18H,6,9-11,14H2,1-2H3.
What are the key properties of 3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine?
3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 287.41 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 28681591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).