ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate

C12H16ClNO4 — CID 171862954

IUPACethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(C(O)C(O)CCl)c1
InChIInChI=1S/C12H16ClNO4/c1-2-18-12(17)7-3-4-9(14)8(5-7)11(16)10(15)6-13/h3-5,10-11,15-16H,2,6,14H2,1H3
InChIKeyYBXWKYVHHMYDHM-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.08
Rot. Bonds5

About ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate

ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate (PubChem CID 171862954) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
PubChem CID171862954
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Nameethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(C(O)C(O)CCl)c1
InChIInChI=1S/C12H16ClNO4/c1-2-18-12(17)7-3-4-9(14)8(5-7)11(16)10(15)6-13/h3-5,10-11,15-16H,2,6,14H2,1H3
InChIKeyYBXWKYVHHMYDHM-UHFFFAOYSA-N
XLogP1.08
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891138
ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate
CID 171871151
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
CID 171862640
1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862521
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-aminobenzoate
CID 2337
methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate?
The IUPAC name of ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate (CID 171862954) is ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate is CCOC(=O)c1ccc(N)c(C(O)C(O)CCl)c1.
What is the InChIKey of ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate?
The InChIKey is YBXWKYVHHMYDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-2-18-12(17)7-3-4-9(14)8(5-7)11(16)10(15)6-13/h3-5,10-11,15-16H,2,6,14H2,1H3.
What are the key properties of ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate?
ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate has a molecular weight of 273.72 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate is sourced from PubChem (CID 171862954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).