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

C14H21ClN2O3 — CID 107196669

IUPACethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NCC(C)(C)OC
InChIInChI=1S/C14H21ClN2O3/c1-5-20-13(18)10-6-9(16)7-11(15)12(10)17-8-14(2,3)19-4/h6-7,17H,5,8,16H2,1-4H3
InChIKeyDAPIARBTNMNTAQ-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.94
Rot. Bonds6

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

ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate (PubChem CID 107196669) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
PubChem CID107196669
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Nameethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NCC(C)(C)OC
InChIInChI=1S/C14H21ClN2O3/c1-5-20-13(18)10-6-9(16)7-11(15)12(10)17-8-14(2,3)19-4/h6-7,17H,5,8,16H2,1-4H3
InChIKeyDAPIARBTNMNTAQ-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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Launch Full Analysis

Related Compounds

methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
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
ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
CID 107193783
ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407271
ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
CID 107193208
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
CID 107193471
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate
CID 107193729
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate (CID 107196669) is ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1NCC(C)(C)OC.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate?
The InChIKey is DAPIARBTNMNTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-5-20-13(18)10-6-9(16)7-11(15)12(10)17-8-14(2,3)19-4/h6-7,17H,5,8,16H2,1-4H3.
What are the key properties of ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate?
ethyl 5-amino-3-chloro-2-[(2-methoxy-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 ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate is sourced from PubChem (CID 107196669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).