[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate

C16H16N2O2 — CID 133221307

IUPAC[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O/N=C(\N)Cc1ccccc1
InChIInChI=1S/C16H16N2O2/c1-12-7-5-6-10-14(12)16(19)20-18-15(17)11-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H2,17,18)
InChIKeyOTBKLYRPPKLDNS-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.67
Rot. Bonds4

About [(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate

[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate (PubChem CID 133221307) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is [(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate.

Molecular Properties

Compound Name[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate
PubChem CID133221307
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O/N=C(\N)Cc1ccccc1
InChIInChI=1S/C16H16N2O2/c1-12-7-5-6-10-14(12)16(19)20-18-15(17)11-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H2,17,18)
InChIKeyOTBKLYRPPKLDNS-UHFFFAOYSA-N
XLogP2.67
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.67
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

[(Z)-(1-amino-2-phenylethylidene)amino] 2-chlorobenzoate
CID 133221313
[(E)-(1-amino-2-phenylethylidene)amino] propanoate
CID 100802192
nitroso 2-methylbenzoate
CID 175187431
[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate
CID 164870384
[[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-phenylacetate
CID 3130761
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
CID 5228996
(2-amino-3-phenylpropyl) 2-methylbenzoate
CID 162385429
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
2-ethylbenzoic acid;ethyl 2-methylbenzoate
CID 175978347
N'-[(4-methylphenyl)methoxy]-2-phenylethanimidamide
CID 60548435
methyl 5-[[(E)-(1-amino-2-phenylethylidene)amino]oxymethyl]-3-methylfuran-2-carboxylate
CID 60548216

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate?
The IUPAC name of [(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate (CID 133221307) is [(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate.
What is the SMILES notation for [(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate?
The canonical SMILES for [(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate is Cc1ccccc1C(=O)O/N=C(\N)Cc1ccccc1.
What is the InChIKey of [(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate?
The InChIKey is OTBKLYRPPKLDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-12-7-5-6-10-14(12)16(19)20-18-15(17)11-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H2,17,18).
What are the key properties of [(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate?
[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate has a molecular weight of 268.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate is sourced from PubChem (CID 133221307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).