N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine

C14H17N3 — CID 79179946

IUPACN-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cnc(C)n1-c1ccccc1
InChIInChI=1S/C14H17N3/c1-3-9-15-10-14-11-16-12(2)17(14)13-7-5-4-6-8-13/h3-8,11,15H,1,9-10H2,2H3
InChIKeyITXJXXGICXZIRU-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.46
Rot. Bonds5

About N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine

N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine (PubChem CID 79179946) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine
PubChem CID79179946
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC NameN-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cnc(C)n1-c1ccccc1
InChIInChI=1S/C14H17N3/c1-3-9-15-10-14-11-16-12(2)17(14)13-7-5-4-6-8-13/h3-8,11,15H,1,9-10H2,2H3
InChIKeyITXJXXGICXZIRU-UHFFFAOYSA-N
XLogP2.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine (CID 79179946) is N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine is C=CCNCc1cnc(C)n1-c1ccccc1.
What is the InChIKey of N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is ITXJXXGICXZIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-3-9-15-10-14-11-16-12(2)17(14)13-7-5-4-6-8-13/h3-8,11,15H,1,9-10H2,2H3.
What are the key properties of N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine?
N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 227.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-phenylimidazol-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 79179946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).