1-cyanopropyl 4-amino-2-methoxybenzoate

C12H14N2O3 — CID 113452675

IUPAC1-cyanopropyl 4-amino-2-methoxybenzoate
SMILESCCC(C#N)OC(=O)c1ccc(N)cc1OC
InChIInChI=1S/C12H14N2O3/c1-3-9(7-13)17-12(15)10-5-4-8(14)6-11(10)16-2/h4-6,9H,3,14H2,1-2H3
InChIKeyJZEANKWYAQOOQC-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.74
Rot. Bonds4

About 1-cyanopropyl 4-amino-2-methoxybenzoate

1-cyanopropyl 4-amino-2-methoxybenzoate (PubChem CID 113452675) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-cyanopropyl 4-amino-2-methoxybenzoate.

Molecular Properties

Compound Name1-cyanopropyl 4-amino-2-methoxybenzoate
PubChem CID113452675
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-cyanopropyl 4-amino-2-methoxybenzoate
SMILESCCC(C#N)OC(=O)c1ccc(N)cc1OC
InChIInChI=1S/C12H14N2O3/c1-3-9(7-13)17-12(15)10-5-4-8(14)6-11(10)16-2/h4-6,9H,3,14H2,1-2H3
InChIKeyJZEANKWYAQOOQC-UHFFFAOYSA-N
XLogP1.74
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyanopropyl 2-amino-5-methylbenzoate
CID 65453942
(4-fluorophenyl)methyl 4-amino-2-methoxybenzoate
CID 104783988
1-cyanopropyl 3-amino-2-chlorobenzoate
CID 112580414
1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905
(2-bromophenyl)methyl 4-amino-2-methoxybenzoate
CID 82832102
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate
CID 104784112
1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816153
2-(3-methoxypropoxy)ethyl 4-amino-2-methoxybenzoate
CID 103179269
ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
3-(4-amino-2-methoxyphenyl)-3-oxopropanoic acid
CID 146619681
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360

Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl 4-amino-2-methoxybenzoate?
The IUPAC name of 1-cyanopropyl 4-amino-2-methoxybenzoate (CID 113452675) is 1-cyanopropyl 4-amino-2-methoxybenzoate.
What is the SMILES notation for 1-cyanopropyl 4-amino-2-methoxybenzoate?
The canonical SMILES for 1-cyanopropyl 4-amino-2-methoxybenzoate is CCC(C#N)OC(=O)c1ccc(N)cc1OC.
What is the InChIKey of 1-cyanopropyl 4-amino-2-methoxybenzoate?
The InChIKey is JZEANKWYAQOOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-9(7-13)17-12(15)10-5-4-8(14)6-11(10)16-2/h4-6,9H,3,14H2,1-2H3.
What are the key properties of 1-cyanopropyl 4-amino-2-methoxybenzoate?
1-cyanopropyl 4-amino-2-methoxybenzoate has a molecular weight of 234.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl 4-amino-2-methoxybenzoate is sourced from PubChem (CID 113452675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).