methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate

C14H21INO2- — CID 76670037

IUPACmethyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate
SMILESCOC(=O)C(Cc1cc(C)ccc1[I-]C)N(C)C
InChIInChI=1S/C14H21INO2/c1-10-6-7-12(15-2)11(8-10)9-13(16(3)4)14(17)18-5/h6-8,13H,9H2,1-5H3/q-1
InChIKeyDHAMJFBXZRYGIW-UHFFFAOYSA-N
MW362.23 g/mol
LogP-1.47
Rot. Bonds5

About methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate

methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate (PubChem CID 76670037) has the molecular formula C14H21INO2- and a molecular weight of 362.23 g/mol. Its IUPAC name is methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate
PubChem CID76670037
Molecular FormulaC14H21INO2-
Molecular Weight362.23 g/mol
Exact Mass362.06
IUPAC Namemethyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate
SMILESCOC(=O)C(Cc1cc(C)ccc1[I-]C)N(C)C
InChIInChI=1S/C14H21INO2/c1-10-6-7-12(15-2)11(8-10)9-13(16(3)4)14(17)18-5/h6-8,13H,9H2,1-5H3/q-1
InChIKeyDHAMJFBXZRYGIW-UHFFFAOYSA-N
XLogP-1.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate
CID 58036872
methyl (2R)-2-(dimethylamino)-3-(2,3,4-trimethylphenyl)propanoate
CID 70617449
methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate
CID 58382788
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-oxoacetate
CID 115142441
methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
CID 63327146
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350
methyl 2-(dimethylamino)-3-(2-fluoro-4,5-dimethylphenyl)propanoate;methyl 2-(dimethylamino)-3-(2-fluoro-3-methylphenyl)propanoate;methyl 2-(dimethylamino)-3-(2-fluoro-4-methylphenyl)propanoate;methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate;methyl 2-(dimethylamino)-3-(3-fluoro-4-methylphenyl)propanoate;methyl 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)propanoate
CID 158818708
3-amino-4-[(2-methoxy-5-methylphenyl)methyl-methylamino]-4-oxobutanoic acid
CID 64896727
N-[(2-hydroxy-5-methylphenyl)methyl]-N-methylacetamide
CID 130034284
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate?
The IUPAC name of methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate (CID 76670037) is methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate.
What is the SMILES notation for methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate?
The canonical SMILES for methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate is COC(=O)C(Cc1cc(C)ccc1[I-]C)N(C)C.
What is the InChIKey of methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate?
The InChIKey is DHAMJFBXZRYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21INO2/c1-10-6-7-12(15-2)11(8-10)9-13(16(3)4)14(17)18-5/h6-8,13H,9H2,1-5H3/q-1.
What are the key properties of methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate?
methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate has a molecular weight of 362.23 g/mol, XLogP of -1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylamino)-3-(5-methyl-2-methyliodanuidylphenyl)propanoate is sourced from PubChem (CID 76670037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).