[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate

C16H17NO2 — CID 70281981

IUPAC[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)O[C@H](C)c2ccccc2)c1
InChIInChI=1S/C16H17NO2/c1-11-8-9-15(17)14(10-11)16(18)19-12(2)13-6-4-3-5-7-13/h3-10,12H,17H2,1-2H3/t12-/m1/s1
InChIKeyQICKFGWTGQDVRN-GFCCVEGCSA-N
MW255.32 g/mol
LogP3.50
Rot. Bonds3

About [(1R)-1-phenylethyl] 2-amino-5-methylbenzoate

[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate (PubChem CID 70281981) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2-amino-5-methylbenzoate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
PubChem CID70281981
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)O[C@H](C)c2ccccc2)c1
InChIInChI=1S/C16H17NO2/c1-11-8-9-15(17)14(10-11)16(18)19-12(2)13-6-4-3-5-7-13/h3-10,12H,17H2,1-2H3/t12-/m1/s1
InChIKeyQICKFGWTGQDVRN-GFCCVEGCSA-N
XLogP3.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.50
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

difluoromethyl 2-amino-5-methylbenzoate
CID 65456591
1-phenylethyl 2-amino-3,5-dibromobenzoate
CID 63541389
[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate
CID 60768575
1-cyanopropyl 2-amino-5-methylbenzoate
CID 65453942
iodo 2-amino-5-methylbenzoate
CID 174945201
1-phenylethyl benzoate
CID 174857426
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
CID 42886743
propan-2-yl 4-amino-2,3-dimethylbenzoate
CID 174509771
1-phenylethyl 3-aminothiophene-2-carboxylate
CID 61309252
1-phenylethyl 3-amino-4,5-dichlorobenzoate
CID 61308316
2-methyl-4-[(1S)-1-phenylethoxy]aniline
CID 51684094

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2-amino-5-methylbenzoate?
The IUPAC name of [(1R)-1-phenylethyl] 2-amino-5-methylbenzoate (CID 70281981) is [(1R)-1-phenylethyl] 2-amino-5-methylbenzoate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2-amino-5-methylbenzoate?
The canonical SMILES for [(1R)-1-phenylethyl] 2-amino-5-methylbenzoate is Cc1ccc(N)c(C(=O)O[C@H](C)c2ccccc2)c1.
What is the InChIKey of [(1R)-1-phenylethyl] 2-amino-5-methylbenzoate?
The InChIKey is QICKFGWTGQDVRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-8-9-15(17)14(10-11)16(18)19-12(2)13-6-4-3-5-7-13/h3-10,12H,17H2,1-2H3/t12-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2-amino-5-methylbenzoate?
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate has a molecular weight of 255.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 2-amino-5-methylbenzoate is sourced from PubChem (CID 70281981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).