ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate

C12H16INO2 — CID 142030495

IUPACethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N[C@@H](C)I)cc1
InChIInChI=1S/C12H16INO2/c1-3-16-12(15)8-10-4-6-11(7-5-10)14-9(2)13/h4-7,9,14H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyLZEVVCNYPXYNGU-VIFPVBQESA-N
MW333.17 g/mol
LogP2.99
Rot. Bonds5

About ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate

ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate (PubChem CID 142030495) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate
PubChem CID142030495
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Nameethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N[C@@H](C)I)cc1
InChIInChI=1S/C12H16INO2/c1-3-16-12(15)8-10-4-6-11(7-5-10)14-9(2)13/h4-7,9,14H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyLZEVVCNYPXYNGU-VIFPVBQESA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate (CID 142030495) is ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(N[C@@H](C)I)cc1.
What is the InChIKey of ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate?
The InChIKey is LZEVVCNYPXYNGU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16INO2/c1-3-16-12(15)8-10-4-6-11(7-5-10)14-9(2)13/h4-7,9,14H,3,8H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate?
ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate has a molecular weight of 333.17 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(1R)-1-iodoethyl]amino]phenyl]acetate is sourced from PubChem (CID 142030495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).