2-[(3-pyrazol-1-ylanilino)methyl]aniline

C16H16N4 — CID 66416886

IUPAC2-[(3-pyrazol-1-ylanilino)methyl]aniline
SMILESNc1ccccc1CNc1cccc(-n2cccn2)c1
InChIInChI=1S/C16H16N4/c17-16-8-2-1-5-13(16)12-18-14-6-3-7-15(11-14)20-10-4-9-19-20/h1-11,18H,12,17H2
InChIKeyJXGIMQNGHLLQMF-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.07
Rot. Bonds4

About 2-[(3-pyrazol-1-ylanilino)methyl]aniline

2-[(3-pyrazol-1-ylanilino)methyl]aniline (PubChem CID 66416886) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[(3-pyrazol-1-ylanilino)methyl]aniline.

Molecular Properties

Compound Name2-[(3-pyrazol-1-ylanilino)methyl]aniline
PubChem CID66416886
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name2-[(3-pyrazol-1-ylanilino)methyl]aniline
SMILESNc1ccccc1CNc1cccc(-n2cccn2)c1
InChIInChI=1S/C16H16N4/c17-16-8-2-1-5-13(16)12-18-14-6-3-7-15(11-14)20-10-4-9-19-20/h1-11,18H,12,17H2
InChIKeyJXGIMQNGHLLQMF-UHFFFAOYSA-N
XLogP3.07
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739976
N-(furan-2-ylmethyl)-3-pyrazol-1-ylaniline
CID 43739947
N-[(2,4-dichlorophenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739948
N-[(4-fluoro-2-methylphenyl)methyl]-3-pyrazol-1-ylaniline
CID 62134761
N-[(4-chlorophenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739916
3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 55109620
N-[(6-methyl-3-pyridinyl)methyl]-3-pyrazol-1-ylaniline
CID 104756598
N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline
CID 43740019
N-[(3-methoxyphenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739922
N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline
CID 102833729
N-hexyl-3-pyrazol-1-ylaniline
CID 43739910
2-ethyl-2-[(3-pyrazol-1-ylanilino)methyl]butan-1-ol
CID 81412463

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyrazol-1-ylanilino)methyl]aniline?
The IUPAC name of 2-[(3-pyrazol-1-ylanilino)methyl]aniline (CID 66416886) is 2-[(3-pyrazol-1-ylanilino)methyl]aniline.
What is the SMILES notation for 2-[(3-pyrazol-1-ylanilino)methyl]aniline?
The canonical SMILES for 2-[(3-pyrazol-1-ylanilino)methyl]aniline is Nc1ccccc1CNc1cccc(-n2cccn2)c1.
What is the InChIKey of 2-[(3-pyrazol-1-ylanilino)methyl]aniline?
The InChIKey is JXGIMQNGHLLQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c17-16-8-2-1-5-13(16)12-18-14-6-3-7-15(11-14)20-10-4-9-19-20/h1-11,18H,12,17H2.
What are the key properties of 2-[(3-pyrazol-1-ylanilino)methyl]aniline?
2-[(3-pyrazol-1-ylanilino)methyl]aniline has a molecular weight of 264.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyrazol-1-ylanilino)methyl]aniline is sourced from PubChem (CID 66416886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).