methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate

C17H26N2O2 — CID 115546270

IUPACmethyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(NCCC2CCC(C)CC2)c1N
InChIInChI=1S/C17H26N2O2/c1-12-6-8-13(9-7-12)10-11-19-15-5-3-4-14(16(15)18)17(20)21-2/h3-5,12-13,19H,6-11,18H2,1-2H3
InChIKeyPKVMLLRODOAUJI-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.68
Rot. Bonds5

About methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate

methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate (PubChem CID 115546270) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
PubChem CID115546270
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(NCCC2CCC(C)CC2)c1N
InChIInChI=1S/C17H26N2O2/c1-12-6-8-13(9-7-12)10-11-19-15-5-3-4-14(16(15)18)17(20)21-2/h3-5,12-13,19H,6-11,18H2,1-2H3
InChIKeyPKVMLLRODOAUJI-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

2-amino-3-(2-cyclopropylethylamino)benzoic acid
CID 115546421
2-amino-3-(2-cyclopropylethylamino)benzamide
CID 115546423
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871
methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
CID 115545812
methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115197
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate
CID 115546150
methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
CID 115545871
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
CID 83022552

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate (CID 115546270) is methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate is COC(=O)c1cccc(NCCC2CCC(C)CC2)c1N.
What is the InChIKey of methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate?
The InChIKey is PKVMLLRODOAUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-6-8-13(9-7-12)10-11-19-15-5-3-4-14(16(15)18)17(20)21-2/h3-5,12-13,19H,6-11,18H2,1-2H3.
What are the key properties of methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate?
methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]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 methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate is sourced from PubChem (CID 115546270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).