N-benzyl-2-(5-methylimidazol-1-yl)ethanamine

C13H17N3 — CID 18722767

IUPACN-benzyl-2-(5-methylimidazol-1-yl)ethanamine
SMILESCc1cncn1CCNCc1ccccc1
InChIInChI=1S/C13H17N3/c1-12-9-15-11-16(12)8-7-14-10-13-5-3-2-4-6-13/h2-6,9,11,14H,7-8,10H2,1H3
InChIKeyNWDOVJGPNPOXQB-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.98
Rot. Bonds5

About N-benzyl-2-(5-methylimidazol-1-yl)ethanamine

N-benzyl-2-(5-methylimidazol-1-yl)ethanamine (PubChem CID 18722767) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is N-benzyl-2-(5-methylimidazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(5-methylimidazol-1-yl)ethanamine
PubChem CID18722767
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC NameN-benzyl-2-(5-methylimidazol-1-yl)ethanamine
SMILESCc1cncn1CCNCc1ccccc1
InChIInChI=1S/C13H17N3/c1-12-9-15-11-16(12)8-7-14-10-13-5-3-2-4-6-13/h2-6,9,11,14H,7-8,10H2,1H3
InChIKeyNWDOVJGPNPOXQB-UHFFFAOYSA-N
XLogP1.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.98
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-benzyl-2-(5-methylimidazol-1-yl)ethanamine?
The IUPAC name of N-benzyl-2-(5-methylimidazol-1-yl)ethanamine (CID 18722767) is N-benzyl-2-(5-methylimidazol-1-yl)ethanamine.
What is the SMILES notation for N-benzyl-2-(5-methylimidazol-1-yl)ethanamine?
The canonical SMILES for N-benzyl-2-(5-methylimidazol-1-yl)ethanamine is Cc1cncn1CCNCc1ccccc1.
What is the InChIKey of N-benzyl-2-(5-methylimidazol-1-yl)ethanamine?
The InChIKey is NWDOVJGPNPOXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-12-9-15-11-16(12)8-7-14-10-13-5-3-2-4-6-13/h2-6,9,11,14H,7-8,10H2,1H3.
What are the key properties of N-benzyl-2-(5-methylimidazol-1-yl)ethanamine?
N-benzyl-2-(5-methylimidazol-1-yl)ethanamine has a molecular weight of 215.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-methylimidazol-1-yl)ethanamine is sourced from PubChem (CID 18722767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).