2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine

C15H16N4 — CID 104503928

IUPAC2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine
SMILESc1ccc2c(CNCCc3cnc[nH]3)cncc2c1
InChIInChI=1S/C15H16N4/c1-2-4-15-12(3-1)7-17-9-13(15)8-16-6-5-14-10-18-11-19-14/h1-4,7,9-11,16H,5-6,8H2,(H,18,19)
InChIKeyNCOKSDIKBGAIBM-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.29
Rot. Bonds5

About 2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine

2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine (PubChem CID 104503928) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine
PubChem CID104503928
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine
SMILESc1ccc2c(CNCCc3cnc[nH]3)cncc2c1
InChIInChI=1S/C15H16N4/c1-2-4-15-12(3-1)7-17-9-13(15)8-16-6-5-14-10-18-11-19-14/h1-4,7,9-11,16H,5-6,8H2,(H,18,19)
InChIKeyNCOKSDIKBGAIBM-UHFFFAOYSA-N
XLogP2.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-imidazol-5-yl)-N-(naphthalen-2-ylmethyl)ethanamine
CID 65230734
2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748173
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
2-(1H-imidazol-5-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 64988316
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylethanamine
CID 11820597
1-(4-ethylphenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 103823450
1-(4-fluorophenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748158
N-(isoquinolin-4-ylmethyl)-5-methylhexan-1-amine
CID 115748477
2-cyclobutyl-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748530
N-[(2,5-difluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 65230885
1-isoquinolin-4-yl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 112702922

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine?
The IUPAC name of 2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine (CID 104503928) is 2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine?
The canonical SMILES for 2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine is c1ccc2c(CNCCc3cnc[nH]3)cncc2c1.
What is the InChIKey of 2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine?
The InChIKey is NCOKSDIKBGAIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-2-4-15-12(3-1)7-17-9-13(15)8-16-6-5-14-10-18-11-19-14/h1-4,7,9-11,16H,5-6,8H2,(H,18,19).
What are the key properties of 2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine?
2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine has a molecular weight of 252.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine is sourced from PubChem (CID 104503928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).