ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate

C15H23ClN2O2 — CID 107196678

IUPACethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NC(C)C(C)(C)C
InChIInChI=1S/C15H23ClN2O2/c1-6-20-14(19)11-7-10(17)8-12(16)13(11)18-9(2)15(3,4)5/h7-9,18H,6,17H2,1-5H3
InChIKeySMMMANFZKGVIEF-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.95
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate

ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate (PubChem CID 107196678) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
PubChem CID107196678
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Nameethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NC(C)C(C)(C)C
InChIInChI=1S/C15H23ClN2O2/c1-6-20-14(19)11-7-10(17)8-12(16)13(11)18-9(2)15(3,4)5/h7-9,18H,6,17H2,1-5H3
InChIKeySMMMANFZKGVIEF-UHFFFAOYSA-N
XLogP3.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
CID 107196441
methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate
CID 107194963
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
CID 107193471
ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
CID 107193783
ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
CID 107197294
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzoic acid
CID 107194827
5-amino-3-chloro-2-(3-methylpentan-2-ylamino)benzamide
CID 107194825
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407271

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate (CID 107196678) is ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate is CCOC(=O)c1cc(N)cc(Cl)c1NC(C)C(C)(C)C.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate?
The InChIKey is SMMMANFZKGVIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-6-20-14(19)11-7-10(17)8-12(16)13(11)18-9(2)15(3,4)5/h7-9,18H,6,17H2,1-5H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate?
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate has a molecular weight of 298.81 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate is sourced from PubChem (CID 107196678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).