1-cyanoethyl 5-amino-2,4-dimethylbenzoate

C12H14N2O2 — CID 104538515

IUPAC1-cyanoethyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(C)C#N)cc1N
InChIInChI=1S/C12H14N2O2/c1-7-4-8(2)11(14)5-10(7)12(15)16-9(3)6-13/h4-5,9H,14H2,1-3H3
InChIKeyBIPHTPWQJNWMQB-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.95
Rot. Bonds2

About 1-cyanoethyl 5-amino-2,4-dimethylbenzoate

1-cyanoethyl 5-amino-2,4-dimethylbenzoate (PubChem CID 104538515) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-cyanoethyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name1-cyanoethyl 5-amino-2,4-dimethylbenzoate
PubChem CID104538515
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-cyanoethyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(C)C#N)cc1N
InChIInChI=1S/C12H14N2O2/c1-7-4-8(2)11(14)5-10(7)12(15)16-9(3)6-13/h4-5,9H,14H2,1-3H3
InChIKeyBIPHTPWQJNWMQB-UHFFFAOYSA-N
XLogP1.95
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392
2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid
CID 102706169
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide
CID 102705252
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate
CID 104538497
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dimethylbenzoate
CID 102706272
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
CID 102706150
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
(2,6-dichlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706266

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of 1-cyanoethyl 5-amino-2,4-dimethylbenzoate (CID 104538515) is 1-cyanoethyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for 1-cyanoethyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for 1-cyanoethyl 5-amino-2,4-dimethylbenzoate is Cc1cc(C)c(C(=O)OC(C)C#N)cc1N.
What is the InChIKey of 1-cyanoethyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is BIPHTPWQJNWMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-4-8(2)11(14)5-10(7)12(15)16-9(3)6-13/h4-5,9H,14H2,1-3H3.
What are the key properties of 1-cyanoethyl 5-amino-2,4-dimethylbenzoate?
1-cyanoethyl 5-amino-2,4-dimethylbenzoate has a molecular weight of 218.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 104538515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).