ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate

C17H26N2O2 — CID 115934645

IUPACethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CCCCC1C
InChIInChI=1S/C17H26N2O2/c1-3-21-17(20)14-9-6-10-15(18)16(14)19-11-13-8-5-4-7-12(13)2/h6,9-10,12-13,19H,3-5,7-8,11,18H2,1-2H3
InChIKeyCIDILHMZXJTSKL-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.68
Rot. Bonds5

About ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate

ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate (PubChem CID 115934645) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
PubChem CID115934645
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CCCCC1C
InChIInChI=1S/C17H26N2O2/c1-3-21-17(20)14-9-6-10-15(18)16(14)19-11-13-8-5-4-7-12(13)2/h6,9-10,12-13,19H,3-5,7-8,11,18H2,1-2H3
InChIKeyCIDILHMZXJTSKL-UHFFFAOYSA-N
XLogP3.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.68
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

3-amino-2-[(2-methylcyclohexyl)methylamino]benzamide
CID 112578623
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
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ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
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ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate
CID 115935115
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate
CID 114109411
2-[(2-amino-6-methylanilino)methyl]cyclohexan-1-ol
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ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate (CID 115934645) is ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate is CCOC(=O)c1cccc(N)c1NCC1CCCCC1C.
What is the InChIKey of ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate?
The InChIKey is CIDILHMZXJTSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-21-17(20)14-9-6-10-15(18)16(14)19-11-13-8-5-4-7-12(13)2/h6,9-10,12-13,19H,3-5,7-8,11,18H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate?
ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate is sourced from PubChem (CID 115934645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).