N-phenyl-1-prop-2-ynylimidazol-2-amine

C12H11N3 — CID 88690994

IUPACN-phenyl-1-prop-2-ynylimidazol-2-amine
SMILESC#CCn1ccnc1Nc1ccccc1
InChIInChI=1S/C12H11N3/c1-2-9-15-10-8-13-12(15)14-11-6-4-3-5-7-11/h1,3-8,10H,9H2,(H,13,14)
InChIKeyCYPCDEVOTVWRRJ-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.26
Rot. Bonds3

About N-phenyl-1-prop-2-ynylimidazol-2-amine

N-phenyl-1-prop-2-ynylimidazol-2-amine (PubChem CID 88690994) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is N-phenyl-1-prop-2-ynylimidazol-2-amine.

Molecular Properties

Compound NameN-phenyl-1-prop-2-ynylimidazol-2-amine
PubChem CID88690994
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC NameN-phenyl-1-prop-2-ynylimidazol-2-amine
SMILESC#CCn1ccnc1Nc1ccccc1
InChIInChI=1S/C12H11N3/c1-2-9-15-10-8-13-12(15)14-11-6-4-3-5-7-11/h1,3-8,10H,9H2,(H,13,14)
InChIKeyCYPCDEVOTVWRRJ-UHFFFAOYSA-N
XLogP2.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-prop-2-ynylimidazol-2-amine?
The IUPAC name of N-phenyl-1-prop-2-ynylimidazol-2-amine (CID 88690994) is N-phenyl-1-prop-2-ynylimidazol-2-amine.
What is the SMILES notation for N-phenyl-1-prop-2-ynylimidazol-2-amine?
The canonical SMILES for N-phenyl-1-prop-2-ynylimidazol-2-amine is C#CCn1ccnc1Nc1ccccc1.
What is the InChIKey of N-phenyl-1-prop-2-ynylimidazol-2-amine?
The InChIKey is CYPCDEVOTVWRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-2-9-15-10-8-13-12(15)14-11-6-4-3-5-7-11/h1,3-8,10H,9H2,(H,13,14).
What are the key properties of N-phenyl-1-prop-2-ynylimidazol-2-amine?
N-phenyl-1-prop-2-ynylimidazol-2-amine has a molecular weight of 197.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-prop-2-ynylimidazol-2-amine is sourced from PubChem (CID 88690994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).