ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate

C16H23ClN2O2 — CID 107193471

IUPACethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NC1CCC(C)CC1
InChIInChI=1S/C16H23ClN2O2/c1-3-21-16(20)13-8-11(18)9-14(17)15(13)19-12-6-4-10(2)5-7-12/h8-10,12,19H,3-7,18H2,1-2H3
InChIKeyFETSNQDRNNRJHH-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.09
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate

ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate (PubChem CID 107193471) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
PubChem CID107193471
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Nameethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NC1CCC(C)CC1
InChIInChI=1S/C16H23ClN2O2/c1-3-21-16(20)13-8-11(18)9-14(17)15(13)19-12-6-4-10(2)5-7-12/h8-10,12,19H,3-7,18H2,1-2H3
InChIKeyFETSNQDRNNRJHH-UHFFFAOYSA-N
XLogP4.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.09
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

5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzamide
CID 107196901
ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate
CID 106259055
5-amino-3-chloro-2-(cyclopropylamino)benzamide
CID 107192447
ethyl 5-amino-3-chloro-2-[(2-oxopiperidin-3-yl)amino]benzoate
CID 107195593
methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate
CID 107196102
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
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-cycloheptyloxybenzoate
CID 107197699
ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate
CID 107193729
5-amino-3-chloro-2-(cycloheptylamino)benzamide
CID 107193767

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate (CID 107193471) is ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1NC1CCC(C)CC1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate?
The InChIKey is FETSNQDRNNRJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-3-21-16(20)13-8-11(18)9-14(17)15(13)19-12-6-4-10(2)5-7-12/h8-10,12,19H,3-7,18H2,1-2H3.
What are the key properties of ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate?
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate has a molecular weight of 310.83 g/mol, XLogP of 4.09, 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-[(4-methylcyclohexyl)amino]benzoate is sourced from PubChem (CID 107193471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).