tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate

C15H21IN2O2 — CID 69465143

IUPACtert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate
SMILESC=Cc1cc(C(C)(I)NC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C15H21IN2O2/c1-6-10-9-11(7-8-12(10)17)15(5,16)18-13(19)20-14(2,3)4/h6-9H,1,17H2,2-5H3,(H,18,19)
InChIKeyKVDQRMWKMDIOTB-UHFFFAOYSA-N
MW388.25 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate

tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate (PubChem CID 69465143) has the molecular formula C15H21IN2O2 and a molecular weight of 388.25 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate
PubChem CID69465143
Molecular FormulaC15H21IN2O2
Molecular Weight388.25 g/mol
Exact Mass388.06
IUPAC Nametert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate
SMILESC=Cc1cc(C(C)(I)NC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C15H21IN2O2/c1-6-10-9-11(7-8-12(10)17)15(5,16)18-13(19)20-14(2,3)4/h6-9H,1,17H2,2-5H3,(H,18,19)
InChIKeyKVDQRMWKMDIOTB-UHFFFAOYSA-N
XLogP4.04
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate (CID 69465143) is tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate is C=Cc1cc(C(C)(I)NC(=O)OC(C)(C)C)ccc1N.
What is the InChIKey of tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate?
The InChIKey is KVDQRMWKMDIOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O2/c1-6-10-9-11(7-8-12(10)17)15(5,16)18-13(19)20-14(2,3)4/h6-9H,1,17H2,2-5H3,(H,18,19).
What are the key properties of tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate?
tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate has a molecular weight of 388.25 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-3-ethenylphenyl)-1-iodoethyl]carbamate is sourced from PubChem (CID 69465143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).