ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate

C11H15N3O2 — CID 119087282

IUPACethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N=C(N)N)cc1
InChIInChI=1S/C11H15N3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)14-11(12)13/h3-6H,2,7H2,1H3,(H4,12,13,14)
InChIKeyBMMHDIILARCHMV-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.70
Rot. Bonds4

About ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate

ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate (PubChem CID 119087282) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
PubChem CID119087282
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Nameethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N=C(N)N)cc1
InChIInChI=1S/C11H15N3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)14-11(12)13/h3-6H,2,7H2,1H3,(H4,12,13,14)
InChIKeyBMMHDIILARCHMV-UHFFFAOYSA-N
XLogP0.70
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate
CID 168605980
ethyl 2-(4-phenyldiazenylphenyl)acetate
CID 86675520
ethyl 2-[4-(dimethylaminomethylideneamino)phenyl]acetate
CID 162718722
ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate
CID 58608682
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid
CID 125329148
CID 57459210
CID 57459210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate (CID 119087282) is ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate is CCOC(=O)Cc1ccc(N=C(N)N)cc1.
What is the InChIKey of ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate?
The InChIKey is BMMHDIILARCHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)14-11(12)13/h3-6H,2,7H2,1H3,(H4,12,13,14).
What are the key properties of ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate?
ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate has a molecular weight of 221.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate is sourced from PubChem (CID 119087282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).