methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate

C14H21ClN2O3 — CID 107196250

IUPACmethyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate
SMILESCCN(CC(C)(C)O)c1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C14H21ClN2O3/c1-5-17(8-14(2,3)19)12-10(13(18)20-4)6-9(16)7-11(12)15/h6-7,19H,5,8,16H2,1-4H3
InChIKeyWCXIBRNATONASE-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.31
Rot. Bonds5

About methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate

methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate (PubChem CID 107196250) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate
PubChem CID107196250
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Namemethyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate
SMILESCCN(CC(C)(C)O)c1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C14H21ClN2O3/c1-5-17(8-14(2,3)19)12-10(13(18)20-4)6-9(16)7-11(12)15/h6-7,19H,5,8,16H2,1-4H3
InChIKeyWCXIBRNATONASE-UHFFFAOYSA-N
XLogP2.31
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzamide
CID 107196251
methyl 5-amino-3-chloro-2-[ethyl(2-methoxyethyl)amino]benzoate
CID 107194741
methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate
CID 107195834
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
CID 107192500
methyl 3-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]pyridine-4-carboxylate
CID 79386110
5-amino-3-chloro-2-[ethyl(2-hydroxyethyl)amino]benzamide
CID 107194374
methyl 5-amino-3-chloro-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 107194225
ethyl 5-amino-3-chloro-2-[2-hydroxyethyl(2-methoxyethyl)amino]benzoate
CID 107196691
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 107195901
methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate
CID 107193117

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate (CID 107196250) is methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate is CCN(CC(C)(C)O)c1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate?
The InChIKey is WCXIBRNATONASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-5-17(8-14(2,3)19)12-10(13(18)20-4)6-9(16)7-11(12)15/h6-7,19H,5,8,16H2,1-4H3.
What are the key properties of methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate?
methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate has a molecular weight of 300.79 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate is sourced from PubChem (CID 107196250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).