N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline

C12H13N3 — CID 70576134

IUPACN-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline
SMILESC=CC(Nc1ccccc1)c1ncc[nH]1
InChIInChI=1S/C12H13N3/c1-2-11(12-13-8-9-14-12)15-10-6-4-3-5-7-10/h2-9,11,15H,1H2,(H,13,14)
InChIKeyWPJZBMVHRCULCJ-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.75
Rot. Bonds4

About N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline

N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline (PubChem CID 70576134) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline.

Molecular Properties

Compound NameN-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline
PubChem CID70576134
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC NameN-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline
SMILESC=CC(Nc1ccccc1)c1ncc[nH]1
InChIInChI=1S/C12H13N3/c1-2-11(12-13-8-9-14-12)15-10-6-4-3-5-7-10/h2-9,11,15H,1H2,(H,13,14)
InChIKeyWPJZBMVHRCULCJ-UHFFFAOYSA-N
XLogP2.75
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline?
The IUPAC name of N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline (CID 70576134) is N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline.
What is the SMILES notation for N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline?
The canonical SMILES for N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline is C=CC(Nc1ccccc1)c1ncc[nH]1.
What is the InChIKey of N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline?
The InChIKey is WPJZBMVHRCULCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-2-11(12-13-8-9-14-12)15-10-6-4-3-5-7-10/h2-9,11,15H,1H2,(H,13,14).
What are the key properties of N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline?
N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline has a molecular weight of 199.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-imidazol-2-yl)prop-2-enyl]aniline is sourced from PubChem (CID 70576134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).