methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate

C12H14ClNO3 — CID 167785588

IUPACmethyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C)C(=O)CCl)c1
InChIInChI=1S/C12H14ClNO3/c1-14(11(15)7-13)8-9-4-3-5-10(6-9)12(16)17-2/h3-6H,7-8H2,1-2H3
InChIKeyHEQPXUFBNKIPHL-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.67
Rot. Bonds4

About methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate

methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate (PubChem CID 167785588) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate
PubChem CID167785588
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C)C(=O)CCl)c1
InChIInChI=1S/C12H14ClNO3/c1-14(11(15)7-13)8-9-4-3-5-10(6-9)12(16)17-2/h3-6H,7-8H2,1-2H3
InChIKeyHEQPXUFBNKIPHL-UHFFFAOYSA-N
XLogP1.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3-ethylphenyl)methyl]-N-methylacetamide
CID 162420357
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
methyl 3-[[methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 95202904
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-propylbenzoate
CID 12861009
methyl 3-[(4-hydroxy-N,2-dimethylanilino)methyl]benzoate
CID 66704186
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate
CID 115758676
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate (CID 167785588) is methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate is COC(=O)c1cccc(CN(C)C(=O)CCl)c1.
What is the InChIKey of methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate?
The InChIKey is HEQPXUFBNKIPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-14(11(15)7-13)8-9-4-3-5-10(6-9)12(16)17-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate?
methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate has a molecular weight of 255.70 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate is sourced from PubChem (CID 167785588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).