2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine

C16H21N3O — CID 46991408

IUPAC2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
SMILESC=C(C)COc1ccccc1CNCCc1cnc[nH]1
InChIInChI=1S/C16H21N3O/c1-13(2)11-20-16-6-4-3-5-14(16)9-17-8-7-15-10-18-12-19-15/h3-6,10,12,17H,1,7-9,11H2,2H3,(H,18,19)
InChIKeyQDBOEEIUJFFMKS-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.70
Rot. Bonds8

About 2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine

2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine (PubChem CID 46991408) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
PubChem CID46991408
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
SMILESC=C(C)COc1ccccc1CNCCc1cnc[nH]1
InChIInChI=1S/C16H21N3O/c1-13(2)11-20-16-6-4-3-5-14(16)9-17-8-7-15-10-18-12-19-15/h3-6,10,12,17H,1,7-9,11H2,2H3,(H,18,19)
InChIKeyQDBOEEIUJFFMKS-UHFFFAOYSA-N
XLogP2.70
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
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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Related Compounds

N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 94074514
N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54849925
1-(2-ethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
CID 63000716
N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine
CID 54849249
2-(cyclohexen-1-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54847740
2-(1H-imidazol-5-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 64988316
N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 54850060
N-methoxy-1-[2-(2-methylprop-2-enoxy)phenyl]methanamine
CID 117296323
3,5-dimethyl-2-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]-1H-pyridin-4-one
CID 50968651
2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 104503928
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 115645178
N-[(2,5-difluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 65230885

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine (CID 46991408) is 2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine is C=C(C)COc1ccccc1CNCCc1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine?
The InChIKey is QDBOEEIUJFFMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13(2)11-20-16-6-4-3-5-14(16)9-17-8-7-15-10-18-12-19-15/h3-6,10,12,17H,1,7-9,11H2,2H3,(H,18,19).
What are the key properties of 2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine?
2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine has a molecular weight of 271.36 g/mol, XLogP of 2.70, 8 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-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 46991408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).