3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline

C19H21N3O — CID 71913619

IUPAC3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESc1ccc(CCOCc2cccc(NCc3ccn[nH]3)c2)cc1
InChIInChI=1S/C19H21N3O/c1-2-5-16(6-3-1)10-12-23-15-17-7-4-8-18(13-17)20-14-19-9-11-21-22-19/h1-9,11,13,20H,10,12,14-15H2,(H,21,22)
InChIKeyRWFUJZAUFAJXJR-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.78
Rot. Bonds8

About 3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline

3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline (PubChem CID 71913619) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline
PubChem CID71913619
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESc1ccc(CCOCc2cccc(NCc3ccn[nH]3)c2)cc1
InChIInChI=1S/C19H21N3O/c1-2-5-16(6-3-1)10-12-23-15-17-7-4-8-18(13-17)20-14-19-9-11-21-22-19/h1-9,11,13,20H,10,12,14-15H2,(H,21,22)
InChIKeyRWFUJZAUFAJXJR-UHFFFAOYSA-N
XLogP3.78
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline?
The IUPAC name of 3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline (CID 71913619) is 3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline?
The canonical SMILES for 3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline is c1ccc(CCOCc2cccc(NCc3ccn[nH]3)c2)cc1.
What is the InChIKey of 3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline?
The InChIKey is RWFUJZAUFAJXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-2-5-16(6-3-1)10-12-23-15-17-7-4-8-18(13-17)20-14-19-9-11-21-22-19/h1-9,11,13,20H,10,12,14-15H2,(H,21,22).
What are the key properties of 3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline?
3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline has a molecular weight of 307.40 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)aniline is sourced from PubChem (CID 71913619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).