N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine

C27H27N3 — CID 89037583

IUPACN-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine
SMILESC=C(C)NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C27H27N3/c1-22(2)28-19-18-26-20-30(21-29-26)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20-21,28H,1,18-19H2,2H3
InChIKeyAFHJVJLFZZXERN-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.39
Rot. Bonds8

About N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine

N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine (PubChem CID 89037583) has the molecular formula C27H27N3 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine.

Molecular Properties

Compound NameN-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine
PubChem CID89037583
Molecular FormulaC27H27N3
Molecular Weight393.53 g/mol
Exact Mass393.22
IUPAC NameN-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine
SMILESC=C(C)NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C27H27N3/c1-22(2)28-19-18-26-20-30(21-29-26)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20-21,28H,1,18-19H2,2H3
InChIKeyAFHJVJLFZZXERN-UHFFFAOYSA-N
XLogP5.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine?
The IUPAC name of N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine (CID 89037583) is N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine.
What is the SMILES notation for N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine?
The canonical SMILES for N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine is C=C(C)NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine?
The InChIKey is AFHJVJLFZZXERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3/c1-22(2)28-19-18-26-20-30(21-29-26)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,20-21,28H,1,18-19H2,2H3.
What are the key properties of N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine?
N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine has a molecular weight of 393.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine is sourced from PubChem (CID 89037583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).