methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate

C12H17ClN2O4 — CID 171882423

IUPACmethyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCN)c(Cl)cc1N
InChIInChI=1S/C12H17ClN2O4/c1-19-12(18)7-4-6(8(13)5-9(7)15)11(17)10(16)2-3-14/h4-5,10-11,16-17H,2-3,14-15H2,1H3
InChIKeyJBNKMRMBQRKGRT-UHFFFAOYSA-N
MW288.73 g/mol
LogP0.45
Rot. Bonds5

About methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate

methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate (PubChem CID 171882423) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
PubChem CID171882423
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Namemethyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCN)c(Cl)cc1N
InChIInChI=1S/C12H17ClN2O4/c1-19-12(18)7-4-6(8(13)5-9(7)15)11(17)10(16)2-3-14/h4-5,10-11,16-17H,2-3,14-15H2,1H3
InChIKeyJBNKMRMBQRKGRT-UHFFFAOYSA-N
XLogP0.45
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
CID 170829177
methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891383
methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
CID 171865217
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 6-amino-5-(4-amino-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171881890
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol
CID 171893875
4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
CID 171880949
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
4-amino-1-(2,4-dichlorophenyl)butane-1,2-diol
CID 171880819

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate?
The IUPAC name of methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate (CID 171882423) is methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate.
What is the SMILES notation for methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate?
The canonical SMILES for methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate is COC(=O)c1cc(C(O)C(O)CCN)c(Cl)cc1N.
What is the InChIKey of methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate?
The InChIKey is JBNKMRMBQRKGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-19-12(18)7-4-6(8(13)5-9(7)15)11(17)10(16)2-3-14/h4-5,10-11,16-17H,2-3,14-15H2,1H3.
What are the key properties of methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate?
methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate has a molecular weight of 288.73 g/mol, XLogP of 0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate is sourced from PubChem (CID 171882423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).