methyl 2-(2-aminoethyl)-5-iodobenzoate

C10H12INO2 — CID 44828945

IUPACmethyl 2-(2-aminoethyl)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1CCN
InChIInChI=1S/C10H12INO2/c1-14-10(13)9-6-8(11)3-2-7(9)4-5-12/h2-3,6H,4-5,12H2,1H3
InChIKeyXEZWLKIICXSMQN-UHFFFAOYSA-N
MW305.12 g/mol
LogP1.58
Rot. Bonds3

About methyl 2-(2-aminoethyl)-5-iodobenzoate

methyl 2-(2-aminoethyl)-5-iodobenzoate (PubChem CID 44828945) has the molecular formula C10H12INO2 and a molecular weight of 305.12 g/mol. Its IUPAC name is methyl 2-(2-aminoethyl)-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-aminoethyl)-5-iodobenzoate
PubChem CID44828945
Molecular FormulaC10H12INO2
Molecular Weight305.12 g/mol
Exact Mass304.99
IUPAC Namemethyl 2-(2-aminoethyl)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1CCN
InChIInChI=1S/C10H12INO2/c1-14-10(13)9-6-8(11)3-2-7(9)4-5-12/h2-3,6H,4-5,12H2,1H3
InChIKeyXEZWLKIICXSMQN-UHFFFAOYSA-N
XLogP1.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(aminomethyl)-5-iodobenzoate
CID 44828946
methyl 2-(2-aminoethyl)-5-bromobenzoate
CID 44828922
methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate
CID 15373786
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
methyl 2-fluoro-5-iodobenzoate
CID 24820379
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
methyl 5-(2-aminoethyl)-2,4-dihydroxybenzoate
CID 117301162
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794
methyl 5-amino-2-(2-phenylethyl)benzoate
CID 22321866
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminoethyl)-5-iodobenzoate?
The IUPAC name of methyl 2-(2-aminoethyl)-5-iodobenzoate (CID 44828945) is methyl 2-(2-aminoethyl)-5-iodobenzoate.
What is the SMILES notation for methyl 2-(2-aminoethyl)-5-iodobenzoate?
The canonical SMILES for methyl 2-(2-aminoethyl)-5-iodobenzoate is COC(=O)c1cc(I)ccc1CCN.
What is the InChIKey of methyl 2-(2-aminoethyl)-5-iodobenzoate?
The InChIKey is XEZWLKIICXSMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO2/c1-14-10(13)9-6-8(11)3-2-7(9)4-5-12/h2-3,6H,4-5,12H2,1H3.
What are the key properties of methyl 2-(2-aminoethyl)-5-iodobenzoate?
methyl 2-(2-aminoethyl)-5-iodobenzoate has a molecular weight of 305.12 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminoethyl)-5-iodobenzoate is sourced from PubChem (CID 44828945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).