methyl 4-amino-3-(2-phenylethylamino)benzoate

C16H18N2O2 — CID 82786010

IUPACmethyl 4-amino-3-(2-phenylethylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NCCc2ccccc2)c1
InChIInChI=1S/C16H18N2O2/c1-20-16(19)13-7-8-14(17)15(11-13)18-10-9-12-5-3-2-4-6-12/h2-8,11,18H,9-10,17H2,1H3
InChIKeyZZXLXLMXALDMCG-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.71
Rot. Bonds5

About methyl 4-amino-3-(2-phenylethylamino)benzoate

methyl 4-amino-3-(2-phenylethylamino)benzoate (PubChem CID 82786010) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 4-amino-3-(2-phenylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-phenylethylamino)benzoate
PubChem CID82786010
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl 4-amino-3-(2-phenylethylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NCCc2ccccc2)c1
InChIInChI=1S/C16H18N2O2/c1-20-16(19)13-7-8-14(17)15(11-13)18-10-9-12-5-3-2-4-6-12/h2-8,11,18H,9-10,17H2,1H3
InChIKeyZZXLXLMXALDMCG-UHFFFAOYSA-N
XLogP2.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.71
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 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
CID 62313420
methyl 4-(2-phenylethylamino)benzoate
CID 43217242
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 82796444
methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate
CID 82785034
methyl 4-amino-3-[2-(diethylamino)ethylamino]benzoate
CID 82791044
1-[3-amino-4-(2-phenylethylamino)phenyl]ethanone
CID 96664330
4-amino-3-(2-phenylethylamino)benzenecarboximidamide;hydrochloride
CID 22125505
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-phenylethylamino)benzoate?
The IUPAC name of methyl 4-amino-3-(2-phenylethylamino)benzoate (CID 82786010) is methyl 4-amino-3-(2-phenylethylamino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(2-phenylethylamino)benzoate?
The canonical SMILES for methyl 4-amino-3-(2-phenylethylamino)benzoate is COC(=O)c1ccc(N)c(NCCc2ccccc2)c1.
What is the InChIKey of methyl 4-amino-3-(2-phenylethylamino)benzoate?
The InChIKey is ZZXLXLMXALDMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-20-16(19)13-7-8-14(17)15(11-13)18-10-9-12-5-3-2-4-6-12/h2-8,11,18H,9-10,17H2,1H3.
What are the key properties of methyl 4-amino-3-(2-phenylethylamino)benzoate?
methyl 4-amino-3-(2-phenylethylamino)benzoate has a molecular weight of 270.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2-phenylethylamino)benzoate is sourced from PubChem (CID 82786010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).