methyl 5-amino-2-(2-phenylethyl)benzoate

C16H17NO2 — CID 22321866

IUPACmethyl 5-amino-2-(2-phenylethyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1CCc1ccccc1
InChIInChI=1S/C16H17NO2/c1-19-16(18)15-11-14(17)10-9-13(15)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8,17H2,1H3
InChIKeyBOLIHWAKADPWIL-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.84
Rot. Bonds4

About methyl 5-amino-2-(2-phenylethyl)benzoate

methyl 5-amino-2-(2-phenylethyl)benzoate (PubChem CID 22321866) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl 5-amino-2-(2-phenylethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2-phenylethyl)benzoate
PubChem CID22321866
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Namemethyl 5-amino-2-(2-phenylethyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1CCc1ccccc1
InChIInChI=1S/C16H17NO2/c1-19-16(18)15-11-14(17)10-9-13(15)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8,17H2,1H3
InChIKeyBOLIHWAKADPWIL-UHFFFAOYSA-N
XLogP2.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
4-amino-2-(2-phenylethyl)benzoic acid
CID 66690543
methyl 5-amino-2-phenoxybenzoate
CID 23019285
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 5-amino-2-chlorobenzoate
CID 5200412
4-(2-phenylethyl)benzene-1,3-diamine;dihydrochloride
CID 68567088
methyl 5-amino-2-(N-methylanilino)benzoate
CID 61312669
methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
CID 18474623
methyl 2-(2-aminoethyl)-5-iodobenzoate
CID 44828945
methyl 2-(2-aminoethyl)-5-bromobenzoate
CID 44828922
methyl 5-amino-2-(2-ethoxyphenyl)benzoate
CID 168665379

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2-phenylethyl)benzoate?
The IUPAC name of methyl 5-amino-2-(2-phenylethyl)benzoate (CID 22321866) is methyl 5-amino-2-(2-phenylethyl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(2-phenylethyl)benzoate?
The canonical SMILES for methyl 5-amino-2-(2-phenylethyl)benzoate is COC(=O)c1cc(N)ccc1CCc1ccccc1.
What is the InChIKey of methyl 5-amino-2-(2-phenylethyl)benzoate?
The InChIKey is BOLIHWAKADPWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-19-16(18)15-11-14(17)10-9-13(15)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8,17H2,1H3.
What are the key properties of methyl 5-amino-2-(2-phenylethyl)benzoate?
methyl 5-amino-2-(2-phenylethyl)benzoate has a molecular weight of 255.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(2-phenylethyl)benzoate is sourced from PubChem (CID 22321866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).