[1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate

C11H14ClN3O2 — CID 139620384

IUPAC[1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate
SMILESCC(=O)OC(CN=C(N)N)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClN3O2/c1-7(16)17-10(6-15-11(13)14)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H4,13,14,15)
InChIKeyPAWBQVMPESHYTK-UHFFFAOYSA-N
MW255.71 g/mol
LogP1.22
Rot. Bonds4

About [1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate

[1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate (PubChem CID 139620384) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.71 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate
PubChem CID139620384
Molecular FormulaC11H14ClN3O2
Molecular Weight255.71 g/mol
Exact Mass255.08
IUPAC Name[1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate
SMILESCC(=O)OC(CN=C(N)N)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClN3O2/c1-7(16)17-10(6-15-11(13)14)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H4,13,14,15)
InChIKeyPAWBQVMPESHYTK-UHFFFAOYSA-N
XLogP1.22
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 51.22
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

[(1S)-2-chloro-1-(4-chlorophenyl)ethyl] acetate
CID 102028117
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl] carbamate
CID 175035515
[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate
CID 25228257
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935
2-[2-(4-chlorophenyl)-2-methoxyethyl]-1,1-diethylguanidine
CID 75494662
[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
[(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate
CID 101035806
[1-(4-chlorophenyl)-2-nitropropyl] acetate
CID 11043413
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate
CID 22940933

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate?
The IUPAC name of [1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate (CID 139620384) is [1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate?
The canonical SMILES for [1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate is CC(=O)OC(CN=C(N)N)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate?
The InChIKey is PAWBQVMPESHYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-7(16)17-10(6-15-11(13)14)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H4,13,14,15).
What are the key properties of [1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate?
[1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate has a molecular weight of 255.71 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate is sourced from PubChem (CID 139620384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).