[(E)-(1-amino-2-phenylethylidene)amino] propanoate

C11H14N2O2 — CID 100802192

IUPAC[(E)-(1-amino-2-phenylethylidene)amino] propanoate
SMILESCCC(=O)O/N=C(/N)Cc1ccccc1
InChIInChI=1S/C11H14N2O2/c1-2-11(14)15-13-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,12,13)
InChIKeyICKKEODMCCOBNI-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.45
Rot. Bonds4

About [(E)-(1-amino-2-phenylethylidene)amino] propanoate

[(E)-(1-amino-2-phenylethylidene)amino] propanoate (PubChem CID 100802192) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is [(E)-(1-amino-2-phenylethylidene)amino] propanoate.

Molecular Properties

Compound Name[(E)-(1-amino-2-phenylethylidene)amino] propanoate
PubChem CID100802192
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name[(E)-(1-amino-2-phenylethylidene)amino] propanoate
SMILESCCC(=O)O/N=C(/N)Cc1ccccc1
InChIInChI=1S/C11H14N2O2/c1-2-11(14)15-13-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,12,13)
InChIKeyICKKEODMCCOBNI-UHFFFAOYSA-N
XLogP1.45
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-phenylacetate
CID 3130761
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate
CID 133221307
(2-phenylacetyl) propanoate
CID 91029268
[(Z)-(1-amino-2-phenylethylidene)amino] 2-chlorobenzoate
CID 133221313
2-[(1-amino-2-phenylethylidene)amino]oxy-N-ethylacetamide
CID 76867264
ethyl 2-phenylacetate
CID 7590
[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate
CID 58599131
ethyl 2-phenylacetate;hydrate
CID 141257001
benzyl propanoate;hydrochloride
CID 140986165
[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate
CID 164870384
[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
CID 3700109

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-amino-2-phenylethylidene)amino] propanoate?
The IUPAC name of [(E)-(1-amino-2-phenylethylidene)amino] propanoate (CID 100802192) is [(E)-(1-amino-2-phenylethylidene)amino] propanoate.
What is the SMILES notation for [(E)-(1-amino-2-phenylethylidene)amino] propanoate?
The canonical SMILES for [(E)-(1-amino-2-phenylethylidene)amino] propanoate is CCC(=O)O/N=C(/N)Cc1ccccc1.
What is the InChIKey of [(E)-(1-amino-2-phenylethylidene)amino] propanoate?
The InChIKey is ICKKEODMCCOBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-11(14)15-13-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,12,13).
What are the key properties of [(E)-(1-amino-2-phenylethylidene)amino] propanoate?
[(E)-(1-amino-2-phenylethylidene)amino] propanoate has a molecular weight of 206.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-amino-2-phenylethylidene)amino] propanoate is sourced from PubChem (CID 100802192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).