benzyl 5-amino-2-(dimethylamino)benzoate

C16H18N2O2 — CID 61310016

IUPACbenzyl 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-18(2)15-9-8-13(17)10-14(15)16(19)20-11-12-6-4-3-5-7-12/h3-10H,11,17H2,1-2H3
InChIKeyQYXDYONFSCKGTG-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.69
Rot. Bonds4

About benzyl 5-amino-2-(dimethylamino)benzoate

benzyl 5-amino-2-(dimethylamino)benzoate (PubChem CID 61310016) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is benzyl 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Namebenzyl 5-amino-2-(dimethylamino)benzoate
PubChem CID61310016
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namebenzyl 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-18(2)15-9-8-13(17)10-14(15)16(19)20-11-12-6-4-3-5-7-12/h3-10H,11,17H2,1-2H3
InChIKeyQYXDYONFSCKGTG-UHFFFAOYSA-N
XLogP2.69
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate
CID 61322383
benzyl 2-(dimethylamino)benzoate
CID 58143131
2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
CID 80695629
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate
CID 21477100
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321626
methyl 5-amino-2-(N-methylanilino)benzoate
CID 61312669
cyclohexyl 5-amino-2-(dimethylamino)benzoate
CID 61308483
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61489001
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl 2-acetyl-6-(dimethylamino)-3-oxo-1,2-dihydroindene-5-carboxylate
CID 71023762

Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of benzyl 5-amino-2-(dimethylamino)benzoate (CID 61310016) is benzyl 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for benzyl 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for benzyl 5-amino-2-(dimethylamino)benzoate is CN(C)c1ccc(N)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-amino-2-(dimethylamino)benzoate?
The InChIKey is QYXDYONFSCKGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-18(2)15-9-8-13(17)10-14(15)16(19)20-11-12-6-4-3-5-7-12/h3-10H,11,17H2,1-2H3.
What are the key properties of benzyl 5-amino-2-(dimethylamino)benzoate?
benzyl 5-amino-2-(dimethylamino)benzoate has a molecular weight of 270.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 61310016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).