2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine

C16H23N3O — CID 61170676

IUPAC2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
SMILESCCCCOCCNCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H23N3O/c1-2-3-12-20-13-10-17-14-15-5-7-16(8-6-15)19-11-4-9-18-19/h4-9,11,17H,2-3,10,12-14H2,1H3
InChIKeyDPJDJISBRDHRTR-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.78
Rot. Bonds9

About 2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine

2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine (PubChem CID 61170676) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
PubChem CID61170676
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
SMILESCCCCOCCNCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H23N3O/c1-2-3-12-20-13-10-17-14-15-5-7-16(8-6-15)19-11-4-9-18-19/h4-9,11,17H,2-3,10,12-14H2,1H3
InChIKeyDPJDJISBRDHRTR-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

3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 115573877
2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 61169682
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111693541
N-benzyl-2-[2-(2-butoxyethoxy)ethoxy]ethanamine
CID 104561301
3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
CID 115581160
2-butoxy-N-[(4-methoxyphenyl)methyl]ethanamine
CID 55137655
6-[(4-pyrazol-1-ylphenyl)methylamino]hexan-1-ol
CID 103924243
N'-methyl-N'-propan-2-yl-N-[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine
CID 62635762
2-butoxy-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 61171818
2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid
CID 122126715
1-(4-hexoxyphenyl)pyrazole
CID 67650161
2-[2-(2-butoxyethoxy)ethoxy]-N-(pyridin-3-ylmethyl)ethanamine
CID 104561604

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine?
The IUPAC name of 2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine (CID 61170676) is 2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine?
The canonical SMILES for 2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine is CCCCOCCNCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine?
The InChIKey is DPJDJISBRDHRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-3-12-20-13-10-17-14-15-5-7-16(8-6-15)19-11-4-9-18-19/h4-9,11,17H,2-3,10,12-14H2,1H3.
What are the key properties of 2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine?
2-butoxy-N-[(4-pyrazol-1-ylphenyl)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-[(4-pyrazol-1-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 61170676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).