methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate

C13H19ClN2O4 — CID 171891383

IUPACmethyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
SMILESCNCCC(O)C(O)c1cc(C(=O)OC)c(N)cc1Cl
InChIInChI=1S/C13H19ClN2O4/c1-16-4-3-11(17)12(18)7-5-8(13(19)20-2)10(15)6-9(7)14/h5-6,11-12,16-18H,3-4,15H2,1-2H3
InChIKeyRORRXTMRNQYGFO-UHFFFAOYSA-N
MW302.76 g/mol
LogP0.71
Rot. Bonds6

About methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate

methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate (PubChem CID 171891383) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
PubChem CID171891383
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
SMILESCNCCC(O)C(O)c1cc(C(=O)OC)c(N)cc1Cl
InChIInChI=1S/C13H19ClN2O4/c1-16-4-3-11(17)12(18)7-5-8(13(19)20-2)10(15)6-9(7)14/h5-6,11-12,16-18H,3-4,15H2,1-2H3
InChIKeyRORRXTMRNQYGFO-UHFFFAOYSA-N
XLogP0.71
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 50.71
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-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
CID 171882423
methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
CID 170829177
methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
CID 171865217
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891138
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171890878
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
ethyl 2-amino-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891137
1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889809
1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
CID 171891291

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate?
The IUPAC name of methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate (CID 171891383) is methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate.
What is the SMILES notation for methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate?
The canonical SMILES for methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate is CNCCC(O)C(O)c1cc(C(=O)OC)c(N)cc1Cl.
What is the InChIKey of methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate?
The InChIKey is RORRXTMRNQYGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4/c1-16-4-3-11(17)12(18)7-5-8(13(19)20-2)10(15)6-9(7)14/h5-6,11-12,16-18H,3-4,15H2,1-2H3.
What are the key properties of methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate?
methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate has a molecular weight of 302.76 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate is sourced from PubChem (CID 171891383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).