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

C16H18N2O2 — CID 115544214

IUPACmethyl 2-amino-3-(1-phenylethylamino)benzoate
SMILESCOC(=O)c1cccc(NC(C)c2ccccc2)c1N
InChIInChI=1S/C16H18N2O2/c1-11(12-7-4-3-5-8-12)18-14-10-6-9-13(15(14)17)16(19)20-2/h3-11,18H,17H2,1-2H3
InChIKeyCVOULXBNXJESCB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.23
Rot. Bonds4

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

methyl 2-amino-3-(1-phenylethylamino)benzoate (PubChem CID 115544214) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 2-amino-3-(1-phenylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1-phenylethylamino)benzoate
PubChem CID115544214
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl 2-amino-3-(1-phenylethylamino)benzoate
SMILESCOC(=O)c1cccc(NC(C)c2ccccc2)c1N
InChIInChI=1S/C16H18N2O2/c1-11(12-7-4-3-5-8-12)18-14-10-6-9-13(15(14)17)16(19)20-2/h3-11,18H,17H2,1-2H3
InChIKeyCVOULXBNXJESCB-UHFFFAOYSA-N
XLogP3.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.23
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-(1-phenylethylamino)benzamide
CID 113332401
methyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322026
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995
methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 115545800
ethyl 2-(1-phenylethylamino)benzoate;hydrochloride
CID 172883208
methyl 2-amino-3-(1-cyclopentylethylamino)benzoate
CID 113333032
methyl 5-fluoro-2-(1-phenylethylamino)benzoate
CID 43735544
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate
CID 107705419
methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate
CID 43784580
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 115545326

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1-phenylethylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(1-phenylethylamino)benzoate (CID 115544214) is methyl 2-amino-3-(1-phenylethylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(1-phenylethylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(1-phenylethylamino)benzoate is COC(=O)c1cccc(NC(C)c2ccccc2)c1N.
What is the InChIKey of methyl 2-amino-3-(1-phenylethylamino)benzoate?
The InChIKey is CVOULXBNXJESCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11(12-7-4-3-5-8-12)18-14-10-6-9-13(15(14)17)16(19)20-2/h3-11,18H,17H2,1-2H3.
What are the key properties of methyl 2-amino-3-(1-phenylethylamino)benzoate?
methyl 2-amino-3-(1-phenylethylamino)benzoate has a molecular weight of 270.33 g/mol, XLogP of 3.23, 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-phenylethylamino)benzoate is sourced from PubChem (CID 115544214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).