methyl 2-amino-3-(1-cyclopentylethylamino)benzoate

C15H22N2O2 — CID 113333032

IUPACmethyl 2-amino-3-(1-cyclopentylethylamino)benzoate
SMILESCOC(=O)c1cccc(NC(C)C2CCCC2)c1N
InChIInChI=1S/C15H22N2O2/c1-10(11-6-3-4-7-11)17-13-9-5-8-12(14(13)16)15(18)19-2/h5,8-11,17H,3-4,6-7,16H2,1-2H3
InChIKeyKSYVXCHWSVZPOR-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.05
Rot. Bonds4

About methyl 2-amino-3-(1-cyclopentylethylamino)benzoate

methyl 2-amino-3-(1-cyclopentylethylamino)benzoate (PubChem CID 113333032) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-amino-3-(1-cyclopentylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1-cyclopentylethylamino)benzoate
PubChem CID113333032
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 2-amino-3-(1-cyclopentylethylamino)benzoate
SMILESCOC(=O)c1cccc(NC(C)C2CCCC2)c1N
InChIInChI=1S/C15H22N2O2/c1-10(11-6-3-4-7-11)17-13-9-5-8-12(14(13)16)15(18)19-2/h5,8-11,17H,3-4,6-7,16H2,1-2H3
InChIKeyKSYVXCHWSVZPOR-UHFFFAOYSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.05
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

methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214
3-chloro-1-N-(1-cyclohexylethyl)benzene-1,2-diamine
CID 113458617
methyl 2-(1-cyclohexylethylamino)pyridine-3-carboxylate
CID 62407549
methyl 2-[1-(1-methylpiperidin-3-yl)ethylamino]benzoate
CID 43308775
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
CID 83022552
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
CID 115545871
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
methyl 2-amino-3-cyclohexyloxybenzoate
CID 113333231
methyl 2-[[(1R)-1-cyclopentylethyl]sulfamoyl]benzoate
CID 102920550

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1-cyclopentylethylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(1-cyclopentylethylamino)benzoate (CID 113333032) is methyl 2-amino-3-(1-cyclopentylethylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(1-cyclopentylethylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(1-cyclopentylethylamino)benzoate is COC(=O)c1cccc(NC(C)C2CCCC2)c1N.
What is the InChIKey of methyl 2-amino-3-(1-cyclopentylethylamino)benzoate?
The InChIKey is KSYVXCHWSVZPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10(11-6-3-4-7-11)17-13-9-5-8-12(14(13)16)15(18)19-2/h5,8-11,17H,3-4,6-7,16H2,1-2H3.
What are the key properties of methyl 2-amino-3-(1-cyclopentylethylamino)benzoate?
methyl 2-amino-3-(1-cyclopentylethylamino)benzoate has a molecular weight of 262.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1-cyclopentylethylamino)benzoate is sourced from PubChem (CID 113333032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).