4-(3-imidazol-1-ylprop-1-ynyl)aniline

C12H11N3 — CID 122242372

IUPAC4-(3-imidazol-1-ylprop-1-ynyl)aniline
SMILESNc1ccc(C#CCn2ccnc2)cc1
InChIInChI=1S/C12H11N3/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,8,13H2
InChIKeyHVRABRLVTDZLNN-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.52
Rot. Bonds1

About 4-(3-imidazol-1-ylprop-1-ynyl)aniline

4-(3-imidazol-1-ylprop-1-ynyl)aniline (PubChem CID 122242372) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylprop-1-ynyl)aniline.

Molecular Properties

Compound Name4-(3-imidazol-1-ylprop-1-ynyl)aniline
PubChem CID122242372
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name4-(3-imidazol-1-ylprop-1-ynyl)aniline
SMILESNc1ccc(C#CCn2ccnc2)cc1
InChIInChI=1S/C12H11N3/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,8,13H2
InChIKeyHVRABRLVTDZLNN-UHFFFAOYSA-N
XLogP1.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]ethanone
CID 122242368
4-(3-pyrazol-1-ylprop-1-ynyl)aniline
CID 122242251
1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole
CID 171114137
2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine
CID 122242292
6-(3-imidazol-1-ylprop-1-ynyl)pyridine-3-carbaldehyde
CID 122242285
2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine
CID 122242291
2-cyclopropyl-4-(3-imidazol-1-ylprop-1-ynyl)pyrimidine
CID 122242298
(2R)-1-(4-aminophenoxy)-3-imidazol-1-ylpropan-2-ol
CID 7449350
4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 60821775
N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine
CID 19902305
2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11671599
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylprop-1-ynyl)aniline?
The IUPAC name of 4-(3-imidazol-1-ylprop-1-ynyl)aniline (CID 122242372) is 4-(3-imidazol-1-ylprop-1-ynyl)aniline.
What is the SMILES notation for 4-(3-imidazol-1-ylprop-1-ynyl)aniline?
The canonical SMILES for 4-(3-imidazol-1-ylprop-1-ynyl)aniline is Nc1ccc(C#CCn2ccnc2)cc1.
What is the InChIKey of 4-(3-imidazol-1-ylprop-1-ynyl)aniline?
The InChIKey is HVRABRLVTDZLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,8,13H2.
What are the key properties of 4-(3-imidazol-1-ylprop-1-ynyl)aniline?
4-(3-imidazol-1-ylprop-1-ynyl)aniline has a molecular weight of 197.24 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylprop-1-ynyl)aniline is sourced from PubChem (CID 122242372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).