4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline

C18H19N3O — CID 6481265

IUPAC4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(Cc2ccc(N)cc2)n2ccnc2)cc1
InChIInChI=1S/C18H19N3O/c1-22-17-8-4-15(5-9-17)18(21-11-10-20-13-21)12-14-2-6-16(19)7-3-14/h2-11,13,18H,12,19H2,1H3
InChIKeyFFFBIUUGDRJGDN-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.31
Rot. Bonds5

About 4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline

4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline (PubChem CID 6481265) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline
PubChem CID6481265
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(Cc2ccc(N)cc2)n2ccnc2)cc1
InChIInChI=1S/C18H19N3O/c1-22-17-8-4-15(5-9-17)18(21-11-10-20-13-21)12-14-2-6-16(19)7-3-14/h2-11,13,18H,12,19H2,1H3
InChIKeyFFFBIUUGDRJGDN-UHFFFAOYSA-N
XLogP3.31
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline?
The IUPAC name of 4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline (CID 6481265) is 4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline is COc1ccc(C(Cc2ccc(N)cc2)n2ccnc2)cc1.
What is the InChIKey of 4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline?
The InChIKey is FFFBIUUGDRJGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-22-17-8-4-15(5-9-17)18(21-11-10-20-13-21)12-14-2-6-16(19)7-3-14/h2-11,13,18H,12,19H2,1H3.
What are the key properties of 4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline?
4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline has a molecular weight of 293.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 6481265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).