3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine

C17H25N3O — CID 115573877

IUPAC3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H25N3O/c1-2-3-13-21-14-5-10-18-15-16-6-8-17(9-7-16)20-12-4-11-19-20/h4,6-9,11-12,18H,2-3,5,10,13-15H2,1H3
InChIKeyUHVVDCFRXRXZPH-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.17
Rot. Bonds10

About 3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine

3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine (PubChem CID 115573877) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine
PubChem CID115573877
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H25N3O/c1-2-3-13-21-14-5-10-18-15-16-6-8-17(9-7-16)20-12-4-11-19-20/h4,6-9,11-12,18H,2-3,5,10,13-15H2,1H3
InChIKeyUHVVDCFRXRXZPH-UHFFFAOYSA-N
XLogP3.17
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.17
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-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 61170676
6-[(4-pyrazol-1-ylphenyl)methylamino]hexan-1-ol
CID 103924243
3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
CID 115581160
N'-methyl-N'-propan-2-yl-N-[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine
CID 62635762
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111693541
2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid
CID 122126715
2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 61169682
1-(4-hexoxyphenyl)pyrazole
CID 67650161
N-(2-methoxyethoxy)-1-(4-pyrazol-1-ylphenyl)methanamine
CID 82714540
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110925785
1-butyl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111149619

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine (CID 115573877) is 3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine is CCCCOCCCNCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine?
The InChIKey is UHVVDCFRXRXZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-3-13-21-14-5-10-18-15-16-6-8-17(9-7-16)20-12-4-11-19-20/h4,6-9,11-12,18H,2-3,5,10,13-15H2,1H3.
What are the key properties of 3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine?
3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine has a molecular weight of 287.41 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115573877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).