ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate

C14H21ClN2O3 — CID 107196709

IUPACethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N(C)C(C)(C)CO
InChIInChI=1S/C14H21ClN2O3/c1-5-20-13(19)10-6-9(16)7-11(15)12(10)17(4)14(2,3)8-18/h6-7,18H,5,8,16H2,1-4H3
InChIKeyWBNSDJJDMRNNHR-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.31
Rot. Bonds5

About ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate

ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate (PubChem CID 107196709) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
PubChem CID107196709
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Nameethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N(C)C(C)(C)CO
InChIInChI=1S/C14H21ClN2O3/c1-5-20-13(19)10-6-9(16)7-11(15)12(10)17(4)14(2,3)8-18/h6-7,18H,5,8,16H2,1-4H3
InChIKeyWBNSDJJDMRNNHR-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': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate with MolForge

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Related Compounds

2-(4-amino-2,6-dichloro-N-methylanilino)-2-methylpropan-1-ol
CID 106890781
ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate
CID 114230681
ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate
CID 107195714
ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
CID 113476165
ethyl 5-amino-3-chloro-2-[cyclopentyl(methyl)amino]benzoate
CID 107193832
ethyl 5-amino-3-chloro-2-[2-hydroxyethyl(2-methoxyethyl)amino]benzoate
CID 107196691
ethyl 5-amino-3-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzoate
CID 107195377
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate
CID 107196250
ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate (CID 107196709) is ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1N(C)C(C)(C)CO.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate?
The InChIKey is WBNSDJJDMRNNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-5-20-13(19)10-6-9(16)7-11(15)12(10)17(4)14(2,3)8-18/h6-7,18H,5,8,16H2,1-4H3.
What are the key properties of ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate?
ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]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 ethyl 5-amino-3-chloro-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate is sourced from PubChem (CID 107196709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).