methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate

C12H16ClNO4 — CID 63685157

IUPACmethyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCC(OC)OC
InChIInChI=1S/C12H16ClNO4/c1-16-11(17-2)7-14-10-5-4-8(13)6-9(10)12(15)18-3/h4-6,11,14H,7H2,1-3H3
InChIKeyAFSBNCNJKIPOAA-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.16
Rot. Bonds6

About methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate

methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate (PubChem CID 63685157) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
PubChem CID63685157
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Namemethyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCC(OC)OC
InChIInChI=1S/C12H16ClNO4/c1-16-11(17-2)7-14-10-5-4-8(13)6-9(10)12(15)18-3/h4-6,11,14H,7H2,1-3H3
InChIKeyAFSBNCNJKIPOAA-UHFFFAOYSA-N
XLogP2.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate 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

methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate
CID 107441442
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738
4-chloro-2-(2,2-dimethoxyethylamino)-N,N-dimethylbenzamide
CID 55234275
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81412886
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063
4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline
CID 63686793
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397669
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate?
The IUPAC name of methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate (CID 63685157) is methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate?
The canonical SMILES for methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate is COC(=O)c1cc(Cl)ccc1NCC(OC)OC.
What is the InChIKey of methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate?
The InChIKey is AFSBNCNJKIPOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-16-11(17-2)7-14-10-5-4-8(13)6-9(10)12(15)18-3/h4-6,11,14H,7H2,1-3H3.
What are the key properties of methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate?
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate has a molecular weight of 273.72 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate is sourced from PubChem (CID 63685157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).