4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane

C21H27N3 — CID 143057158

IUPAC4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane
SMILESCCC.Cc1cc(CC(c2ccccc2)n2ccnc2)ccc1N
InChIInChI=1S/C18H19N3.C3H8/c1-14-11-15(7-8-17(14)19)12-18(21-10-9-20-13-21)16-5-3-2-4-6-16;1-3-2/h2-11,13,18H,12,19H2,1H3;3H2,1-2H3
InChIKeyLDJVEWNXMLKIFF-UHFFFAOYSA-N
MW321.47 g/mol
LogP5.02
Rot. Bonds4

About 4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane

4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane (PubChem CID 143057158) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane.

Molecular Properties

Compound Name4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane
PubChem CID143057158
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane
SMILESCCC.Cc1cc(CC(c2ccccc2)n2ccnc2)ccc1N
InChIInChI=1S/C18H19N3.C3H8/c1-14-11-15(7-8-17(14)19)12-18(21-10-9-20-13-21)16-5-3-2-4-6-16;1-3-2/h2-11,13,18H,12,19H2,1H3;3H2,1-2H3
InChIKeyLDJVEWNXMLKIFF-UHFFFAOYSA-N
XLogP5.02
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline
CID 58280367
1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]imidazole
CID 57402760
N-(2-imidazol-1-yl-2-phenylethyl)-2-methylpropan-1-amine
CID 62446817
1-[1-[4-(phenoxymethyl)phenyl]butyl]imidazole
CID 14514381
1-[1-(4-methylphenyl)butyl]imidazole
CID 90765635
1-imidazol-1-yl-1,3-diphenylpropan-2-amine
CID 16782420
1-[1-(4-methylphenyl)-3-(4-phenylphenyl)propan-2-yl]imidazole
CID 510049
[imidazol-1-yl(phenyl)methyl]hydrazine
CID 102225378
1-(1,2-diphenylhexan-3-yl)imidazole
CID 69389171
4-[2-(4-hydroxyphenyl)-1-imidazol-1-ylethyl]benzonitrile
CID 14231133
1-benzhydrylimidazole;hydrobromide
CID 174865219
4-[4-(1-imidazol-1-ylpropyl)phenyl]-2-methylphenol
CID 42642929

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane?
The IUPAC name of 4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane (CID 143057158) is 4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane.
What is the SMILES notation for 4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane?
The canonical SMILES for 4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane is CCC.Cc1cc(CC(c2ccccc2)n2ccnc2)ccc1N.
What is the InChIKey of 4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane?
The InChIKey is LDJVEWNXMLKIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3.C3H8/c1-14-11-15(7-8-17(14)19)12-18(21-10-9-20-13-21)16-5-3-2-4-6-16;1-3-2/h2-11,13,18H,12,19H2,1H3;3H2,1-2H3.
What are the key properties of 4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane?
4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane has a molecular weight of 321.47 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-yl-2-phenylethyl)-2-methylaniline;propane is sourced from PubChem (CID 143057158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).