2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine

C16H23N3O — CID 61169682

IUPAC2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
SMILESCCCCOCCNCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H23N3O/c1-2-3-10-20-11-9-17-12-15-13-18-19(14-15)16-7-5-4-6-8-16/h4-8,13-14,17H,2-3,9-12H2,1H3
InChIKeyWPPKNZMEJMJUQQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.78
Rot. Bonds9

About 2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine

2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine (PubChem CID 61169682) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
PubChem CID61169682
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
SMILESCCCCOCCNCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H23N3O/c1-2-3-10-20-11-9-17-12-15-13-18-19(14-15)16-7-5-4-6-8-16/h4-8,13-14,17H,2-3,9-12H2,1H3
InChIKeyWPPKNZMEJMJUQQ-UHFFFAOYSA-N
XLogP2.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.78
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-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43590778
3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 28681591
N-benzyl-2-[2-(2-butoxyethoxy)ethoxy]ethanamine
CID 104561301
2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 61170676
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449
2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 60668857
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
N-[(1-phenylpyrazol-4-yl)methyl]hexan-2-amine
CID 62196925
2-(2-fluorophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43824526
3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 115573877
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 55024110
3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 113234781

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine (CID 61169682) is 2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine is CCCCOCCNCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is WPPKNZMEJMJUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-3-10-20-11-9-17-12-15-13-18-19(14-15)16-7-5-4-6-8-16/h4-8,13-14,17H,2-3,9-12H2,1H3.
What are the key properties of 2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 273.38 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 61169682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).