N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide

C13H16N4 — CID 54458234

IUPACN-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide
SMILESCCC/N=C/Nc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C13H16N4/c1-2-6-14-10-17-12-5-3-4-11(9-12)13-15-7-8-16-13/h3-5,7-10H,2,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyWZSLGTJQCOOUAZ-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.93
Rot. Bonds5

About N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide

N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide (PubChem CID 54458234) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide.

Molecular Properties

Compound NameN-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide
PubChem CID54458234
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC NameN-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide
SMILESCCC/N=C/Nc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C13H16N4/c1-2-6-14-10-17-12-5-3-4-11(9-12)13-15-7-8-16-13/h3-5,7-10H,2,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyWZSLGTJQCOOUAZ-UHFFFAOYSA-N
XLogP2.93
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide?
The IUPAC name of N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide (CID 54458234) is N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide.
What is the SMILES notation for N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide?
The canonical SMILES for N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide is CCC/N=C/Nc1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide?
The InChIKey is WZSLGTJQCOOUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-2-6-14-10-17-12-5-3-4-11(9-12)13-15-7-8-16-13/h3-5,7-10H,2,6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide?
N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide has a molecular weight of 228.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-2-yl)phenyl]-N'-propylmethanimidamide is sourced from PubChem (CID 54458234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).