N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine

C15H21N3O — CID 56828845

IUPACN-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
SMILESCCCOc1ccc(CNCCn2cccn2)cc1
InChIInChI=1S/C15H21N3O/c1-2-12-19-15-6-4-14(5-7-15)13-16-9-11-18-10-3-8-17-18/h3-8,10,16H,2,9,11-13H2,1H3
InChIKeyXWDNMQJVKPHYRH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.46
Rot. Bonds8

About N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine

N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine (PubChem CID 56828845) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
PubChem CID56828845
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
SMILESCCCOc1ccc(CNCCn2cccn2)cc1
InChIInChI=1S/C15H21N3O/c1-2-12-19-15-6-4-14(5-7-15)13-16-9-11-18-10-3-8-17-18/h3-8,10,16H,2,9,11-13H2,1H3
InChIKeyXWDNMQJVKPHYRH-UHFFFAOYSA-N
XLogP2.46
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine (CID 56828845) is N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine is CCCOc1ccc(CNCCn2cccn2)cc1.
What is the InChIKey of N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is XWDNMQJVKPHYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-12-19-15-6-4-14(5-7-15)13-16-9-11-18-10-3-8-17-18/h3-8,10,16H,2,9,11-13H2,1H3.
What are the key properties of N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine?
N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 259.35 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 56828845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).