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

C14H21ClN2O3 — CID 107196914

IUPACmethyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
SMILESCCOC(C)(C)CNc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C14H21ClN2O3/c1-5-20-14(2,3)8-17-12-10(13(18)19-4)6-9(16)7-11(12)15/h6-7,17H,5,8,16H2,1-4H3
InChIKeyFOFCNPBDWWLFCI-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.94
Rot. Bonds6

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

methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate (PubChem CID 107196914) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
PubChem CID107196914
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Namemethyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
SMILESCCOC(C)(C)CNc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C14H21ClN2O3/c1-5-20-14(2,3)8-17-12-10(13(18)19-4)6-9(16)7-11(12)15/h6-7,17H,5,8,16H2,1-4H3
InChIKeyFOFCNPBDWWLFCI-UHFFFAOYSA-N
XLogP2.94
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
CID 106028412
ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
CID 107196441
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
CID 107194299
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 5-amino-3-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 107195585
methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 107196329
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate (CID 107196914) is methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate is CCOC(C)(C)CNc1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate?
The InChIKey is FOFCNPBDWWLFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-5-20-14(2,3)8-17-12-10(13(18)19-4)6-9(16)7-11(12)15/h6-7,17H,5,8,16H2,1-4H3.
What are the key properties of methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate?
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate has a molecular weight of 300.79 g/mol, XLogP of 2.94, 6 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-[(2-ethoxy-2-methylpropyl)amino]benzoate is sourced from PubChem (CID 107196914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).