ethyl 3-amino-4-(benzylamino)benzoate

C16H18N2O2 — CID 56828473

IUPACethyl 3-amino-4-(benzylamino)benzoate
SMILESCCOC(=O)c1ccc(NCc2ccccc2)c(N)c1
InChIInChI=1S/C16H18N2O2/c1-2-20-16(19)13-8-9-15(14(17)10-13)18-11-12-6-4-3-5-7-12/h3-10,18H,2,11,17H2,1H3
InChIKeyUZHGOOKAYVYECF-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.06
Rot. Bonds5

About ethyl 3-amino-4-(benzylamino)benzoate

ethyl 3-amino-4-(benzylamino)benzoate (PubChem CID 56828473) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 3-amino-4-(benzylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(benzylamino)benzoate
PubChem CID56828473
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nameethyl 3-amino-4-(benzylamino)benzoate
SMILESCCOC(=O)c1ccc(NCc2ccccc2)c(N)c1
InChIInChI=1S/C16H18N2O2/c1-2-20-16(19)13-8-9-15(14(17)10-13)18-11-12-6-4-3-5-7-12/h3-10,18H,2,11,17H2,1H3
InChIKeyUZHGOOKAYVYECF-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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

ethyl 3-amino-4-[(3-chlorophenyl)methylamino]benzoate
CID 62532277
ethyl 4-amino-3-[(4-methylphenyl)methylamino]benzoate
CID 82778563
ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate
CID 65245847
ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate
CID 133240212
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate
CID 81177419
methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
CID 46344411
ethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784814
ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(benzylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(benzylamino)benzoate (CID 56828473) is ethyl 3-amino-4-(benzylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(benzylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(benzylamino)benzoate is CCOC(=O)c1ccc(NCc2ccccc2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(benzylamino)benzoate?
The InChIKey is UZHGOOKAYVYECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-20-16(19)13-8-9-15(14(17)10-13)18-11-12-6-4-3-5-7-12/h3-10,18H,2,11,17H2,1H3.
What are the key properties of ethyl 3-amino-4-(benzylamino)benzoate?
ethyl 3-amino-4-(benzylamino)benzoate has a molecular weight of 270.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(benzylamino)benzoate is sourced from PubChem (CID 56828473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).