N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine

C14H19N3 — CID 115037430

IUPACN-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine
SMILESCNCCCc1ccc(-c2cncn2C)cc1
InChIInChI=1S/C14H19N3/c1-15-9-3-4-12-5-7-13(8-6-12)14-10-16-11-17(14)2/h5-8,10-11,15H,3-4,9H2,1-2H3
InChIKeyGVBLOKUJGCQAHS-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.24
Rot. Bonds5

About N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine

N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine (PubChem CID 115037430) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine
PubChem CID115037430
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC NameN-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine
SMILESCNCCCc1ccc(-c2cncn2C)cc1
InChIInChI=1S/C14H19N3/c1-15-9-3-4-12-5-7-13(8-6-12)14-10-16-11-17(14)2/h5-8,10-11,15H,3-4,9H2,1-2H3
InChIKeyGVBLOKUJGCQAHS-UHFFFAOYSA-N
XLogP2.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine?
The IUPAC name of N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine (CID 115037430) is N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine?
The canonical SMILES for N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine is CNCCCc1ccc(-c2cncn2C)cc1.
What is the InChIKey of N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine?
The InChIKey is GVBLOKUJGCQAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-15-9-3-4-12-5-7-13(8-6-12)14-10-16-11-17(14)2/h5-8,10-11,15H,3-4,9H2,1-2H3.
What are the key properties of N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine?
N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine has a molecular weight of 229.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(3-methylimidazol-4-yl)phenyl]propan-1-amine is sourced from PubChem (CID 115037430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).