3-methyl-4-(3-pyrazol-1-ylpropyl)aniline

C13H17N3 — CID 69216404

IUPAC3-methyl-4-(3-pyrazol-1-ylpropyl)aniline
SMILESCc1cc(N)ccc1CCCn1cccn1
InChIInChI=1S/C13H17N3/c1-11-10-13(14)6-5-12(11)4-2-8-16-9-3-7-15-16/h3,5-7,9-10H,2,4,8,14H2,1H3
InChIKeyQMTPKZRFYOUUMG-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.41
Rot. Bonds4

About 3-methyl-4-(3-pyrazol-1-ylpropyl)aniline

3-methyl-4-(3-pyrazol-1-ylpropyl)aniline (PubChem CID 69216404) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-methyl-4-(3-pyrazol-1-ylpropyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(3-pyrazol-1-ylpropyl)aniline
PubChem CID69216404
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-methyl-4-(3-pyrazol-1-ylpropyl)aniline
SMILESCc1cc(N)ccc1CCCn1cccn1
InChIInChI=1S/C13H17N3/c1-11-10-13(14)6-5-12(11)4-2-8-16-9-3-7-15-16/h3,5-7,9-10H,2,4,8,14H2,1H3
InChIKeyQMTPKZRFYOUUMG-UHFFFAOYSA-N
XLogP2.41
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-pyrazol-1-ylpropyl)aniline?
The IUPAC name of 3-methyl-4-(3-pyrazol-1-ylpropyl)aniline (CID 69216404) is 3-methyl-4-(3-pyrazol-1-ylpropyl)aniline.
What is the SMILES notation for 3-methyl-4-(3-pyrazol-1-ylpropyl)aniline?
The canonical SMILES for 3-methyl-4-(3-pyrazol-1-ylpropyl)aniline is Cc1cc(N)ccc1CCCn1cccn1.
What is the InChIKey of 3-methyl-4-(3-pyrazol-1-ylpropyl)aniline?
The InChIKey is QMTPKZRFYOUUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-11-10-13(14)6-5-12(11)4-2-8-16-9-3-7-15-16/h3,5-7,9-10H,2,4,8,14H2,1H3.
What are the key properties of 3-methyl-4-(3-pyrazol-1-ylpropyl)aniline?
3-methyl-4-(3-pyrazol-1-ylpropyl)aniline has a molecular weight of 215.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-pyrazol-1-ylpropyl)aniline is sourced from PubChem (CID 69216404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).