methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate

C17H19NO2 — CID 170180230

IUPACmethyl 2-amino-3-(1-phenylpropan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C(C)Cc2ccccc2)c1N
InChIInChI=1S/C17H19NO2/c1-12(11-13-7-4-3-5-8-13)14-9-6-10-15(16(14)18)17(19)20-2/h3-10,12H,11,18H2,1-2H3
InChIKeyZEYPSSCDZQWPCO-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.40
Rot. Bonds4

About methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate

methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate (PubChem CID 170180230) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1-phenylpropan-2-yl)benzoate
PubChem CID170180230
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Namemethyl 2-amino-3-(1-phenylpropan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C(C)Cc2ccccc2)c1N
InChIInChI=1S/C17H19NO2/c1-12(11-13-7-4-3-5-8-13)14-9-6-10-15(16(14)18)17(19)20-2/h3-10,12H,11,18H2,1-2H3
InChIKeyZEYPSSCDZQWPCO-UHFFFAOYSA-N
XLogP3.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.40
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-methyl-3-phenylpropanoate
CID 11105919
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
CID 171896268
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214
methyl 2-amino-3-[benzyl(ethyl)amino]benzoate
CID 115544694
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
CID 171883727
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate?
The IUPAC name of methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate (CID 170180230) is methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate?
The canonical SMILES for methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate is COC(=O)c1cccc(C(C)Cc2ccccc2)c1N.
What is the InChIKey of methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate?
The InChIKey is ZEYPSSCDZQWPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12(11-13-7-4-3-5-8-13)14-9-6-10-15(16(14)18)17(19)20-2/h3-10,12H,11,18H2,1-2H3.
What are the key properties of methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate?
methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate has a molecular weight of 269.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate is sourced from PubChem (CID 170180230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).