[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate

C18H20INO2 — CID 989930

IUPAC[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate
SMILESC[C@H](CN(C)Cc1ccccc1)OC(=O)c1ccccc1I
InChIInChI=1S/C18H20INO2/c1-14(12-20(2)13-15-8-4-3-5-9-15)22-18(21)16-10-6-7-11-17(16)19/h3-11,14H,12-13H2,1-2H3/t14-/m1/s1
InChIKeyAZLNEGKRNAPIKU-CQSZACIVSA-N
MW409.27 g/mol
LogP3.97
Rot. Bonds6

About [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate

[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate (PubChem CID 989930) has the molecular formula C18H20INO2 and a molecular weight of 409.27 g/mol. Its IUPAC name is [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate.

Molecular Properties

Compound Name[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate
PubChem CID989930
Molecular FormulaC18H20INO2
Molecular Weight409.27 g/mol
Exact Mass409.05
IUPAC Name[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate
SMILESC[C@H](CN(C)Cc1ccccc1)OC(=O)c1ccccc1I
InChIInChI=1S/C18H20INO2/c1-14(12-20(2)13-15-8-4-3-5-9-15)22-18(21)16-10-6-7-11-17(16)19/h3-11,14H,12-13H2,1-2H3/t14-/m1/s1
InChIKeyAZLNEGKRNAPIKU-CQSZACIVSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride
CID 17065283
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2,4-dichlorobenzoate
CID 989933
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate
CID 1089166
2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate
CID 2275476
2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride
CID 2893252
[(2R)-1-piperidin-1-ylpropan-2-yl] 2-iodobenzoate
CID 1327012
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
(2S)-3-[benzyl(methyl)amino]-2-methyl-1-phenylpropan-1-one
CID 94514227
[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] acetate
CID 14059972
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate?
The IUPAC name of [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate (CID 989930) is [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate.
What is the SMILES notation for [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate?
The canonical SMILES for [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate is C[C@H](CN(C)Cc1ccccc1)OC(=O)c1ccccc1I.
What is the InChIKey of [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate?
The InChIKey is AZLNEGKRNAPIKU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20INO2/c1-14(12-20(2)13-15-8-4-3-5-9-15)22-18(21)16-10-6-7-11-17(16)19/h3-11,14H,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate?
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate has a molecular weight of 409.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate is sourced from PubChem (CID 989930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).