benzyl 3-(2-aminoanilino)propanoate

C16H18N2O2 — CID 134162303

IUPACbenzyl 3-(2-aminoanilino)propanoate
SMILESNc1ccccc1NCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H18N2O2/c17-14-8-4-5-9-15(14)18-11-10-16(19)20-12-13-6-2-1-3-7-13/h1-9,18H,10-12,17H2
InChIKeyYKMZYDFVUJJLSN-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.81
Rot. Bonds6

About benzyl 3-(2-aminoanilino)propanoate

benzyl 3-(2-aminoanilino)propanoate (PubChem CID 134162303) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is benzyl 3-(2-aminoanilino)propanoate.

Molecular Properties

Compound Namebenzyl 3-(2-aminoanilino)propanoate
PubChem CID134162303
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namebenzyl 3-(2-aminoanilino)propanoate
SMILESNc1ccccc1NCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H18N2O2/c17-14-8-4-5-9-15(14)18-11-10-16(19)20-12-13-6-2-1-3-7-13/h1-9,18H,10-12,17H2
InChIKeyYKMZYDFVUJJLSN-UHFFFAOYSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.81
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

CID 59270509
CID 59270509
benzyl 3-(iodosulfanylamino)propanoate
CID 145021382
dibenzyl 4-oxoheptanedioate
CID 14639376
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 5-chloro-4-oxopentanoate
CID 150288604
benzyl 2-chloroacetate
CID 8786
benzyl 4-phenylbutanoate
CID 11961623
CID 173397882
CID 173397882
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
benzyl 5-hydroxypentanoate
CID 19788674
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-aminoanilino)propanoate?
The IUPAC name of benzyl 3-(2-aminoanilino)propanoate (CID 134162303) is benzyl 3-(2-aminoanilino)propanoate.
What is the SMILES notation for benzyl 3-(2-aminoanilino)propanoate?
The canonical SMILES for benzyl 3-(2-aminoanilino)propanoate is Nc1ccccc1NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-aminoanilino)propanoate?
The InChIKey is YKMZYDFVUJJLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-14-8-4-5-9-15(14)18-11-10-16(19)20-12-13-6-2-1-3-7-13/h1-9,18H,10-12,17H2.
What are the key properties of benzyl 3-(2-aminoanilino)propanoate?
benzyl 3-(2-aminoanilino)propanoate has a molecular weight of 270.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-aminoanilino)propanoate is sourced from PubChem (CID 134162303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).