ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate

C12H15ClN2O2 — CID 169369720

IUPACethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(/N=C(/N)CCl)cc1C
InChIInChI=1S/C12H15ClN2O2/c1-3-17-12(16)10-5-4-9(6-8(10)2)15-11(14)7-13/h4-6H,3,7H2,1-2H3,(H2,14,15)
InChIKeyCTXLPQJKOFCJAJ-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.40
Rot. Bonds4

About ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate

ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate (PubChem CID 169369720) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate
PubChem CID169369720
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Nameethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(/N=C(/N)CCl)cc1C
InChIInChI=1S/C12H15ClN2O2/c1-3-17-12(16)10-5-4-9(6-8(10)2)15-11(14)7-13/h4-6H,3,7H2,1-2H3,(H2,14,15)
InChIKeyCTXLPQJKOFCJAJ-UHFFFAOYSA-N
XLogP2.40
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate
CID 169367370
2-chloro-N'-(4-fluoro-3-methylphenyl)ethanimidamide
CID 169364929
2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide
CID 169368563
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide
CID 169367399
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
pentyl 4-[(1-amino-2-chloroethylidene)amino]benzoate
CID 169368034
N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide
CID 169365950
4-[(1-amino-2-chloroethylidene)amino]benzamide
CID 169369705
ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169368107
ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate
CID 169365928

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate?
The IUPAC name of ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate (CID 169369720) is ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate?
The canonical SMILES for ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate is CCOC(=O)c1ccc(/N=C(/N)CCl)cc1C.
What is the InChIKey of ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate?
The InChIKey is CTXLPQJKOFCJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-3-17-12(16)10-5-4-9(6-8(10)2)15-11(14)7-13/h4-6H,3,7H2,1-2H3,(H2,14,15).
What are the key properties of ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate?
ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate has a molecular weight of 254.72 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate is sourced from PubChem (CID 169369720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).