tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate

C13H17ClN2O2 — CID 169365806

IUPACtert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1/N=C(/N)CCl
InChIInChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)9-6-4-5-7-10(9)16-11(15)8-14/h4-7H,8H2,1-3H3,(H2,15,16)
InChIKeyWKWPDDOTBPXXIR-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate

tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate (PubChem CID 169365806) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate
PubChem CID169365806
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Nametert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1/N=C(/N)CCl
InChIInChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)9-6-4-5-7-10(9)16-11(15)8-14/h4-7H,8H2,1-3H3,(H2,15,16)
InChIKeyWKWPDDOTBPXXIR-UHFFFAOYSA-N
XLogP2.87
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.87
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

tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate
CID 169367425
tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate
CID 169369551
2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide
CID 169367941
tert-butyl phenanthrene-4-carboxylate
CID 86199772
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
CID 169366626
2-[(1-amino-2-chloroethylidene)amino]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 169367330
tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate
CID 72566185
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide
CID 169366346
2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
CID 169369851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate?
The IUPAC name of tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate (CID 169365806) is tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate.
What is the SMILES notation for tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate?
The canonical SMILES for tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate is CC(C)(C)OC(=O)c1ccccc1/N=C(/N)CCl.
What is the InChIKey of tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate?
The InChIKey is WKWPDDOTBPXXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)9-6-4-5-7-10(9)16-11(15)8-14/h4-7H,8H2,1-3H3,(H2,15,16).
What are the key properties of tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate?
tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate has a molecular weight of 268.74 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate is sourced from PubChem (CID 169365806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).