(3-cyano-3-methylbutyl) 2,4-diaminobenzoate

C13H17N3O2 — CID 65252467

IUPAC(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
SMILESCC(C)(C#N)CCOC(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H17N3O2/c1-13(2,8-14)5-6-18-12(17)10-4-3-9(15)7-11(10)16/h3-4,7H,5-6,15-16H2,1-2H3
InChIKeyOGAJZEOMTBNNDT-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.95
Rot. Bonds4

About (3-cyano-3-methylbutyl) 2,4-diaminobenzoate

(3-cyano-3-methylbutyl) 2,4-diaminobenzoate (PubChem CID 65252467) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (3-cyano-3-methylbutyl) 2,4-diaminobenzoate.

Molecular Properties

Compound Name(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
PubChem CID65252467
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
SMILESCC(C)(C#N)CCOC(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H17N3O2/c1-13(2,8-14)5-6-18-12(17)10-4-3-9(15)7-11(10)16/h3-4,7H,5-6,15-16H2,1-2H3
InChIKeyOGAJZEOMTBNNDT-UHFFFAOYSA-N
XLogP1.95
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
CID 104700344
(3-cyano-3-methylbutyl) 5-amino-2,4-difluorobenzoate
CID 65252479
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873852
ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate
CID 106955402
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
CID 82786965
(3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 65252842
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
(4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate
CID 65254665
3,3-dimethylbutyl 2-amino-4-methoxybenzoate
CID 113223150
2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
CID 106728682
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944

Frequently Asked Questions

What is the IUPAC name of (3-cyano-3-methylbutyl) 2,4-diaminobenzoate?
The IUPAC name of (3-cyano-3-methylbutyl) 2,4-diaminobenzoate (CID 65252467) is (3-cyano-3-methylbutyl) 2,4-diaminobenzoate.
What is the SMILES notation for (3-cyano-3-methylbutyl) 2,4-diaminobenzoate?
The canonical SMILES for (3-cyano-3-methylbutyl) 2,4-diaminobenzoate is CC(C)(C#N)CCOC(=O)c1ccc(N)cc1N.
What is the InChIKey of (3-cyano-3-methylbutyl) 2,4-diaminobenzoate?
The InChIKey is OGAJZEOMTBNNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,8-14)5-6-18-12(17)10-4-3-9(15)7-11(10)16/h3-4,7H,5-6,15-16H2,1-2H3.
What are the key properties of (3-cyano-3-methylbutyl) 2,4-diaminobenzoate?
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate has a molecular weight of 247.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3-methylbutyl) 2,4-diaminobenzoate is sourced from PubChem (CID 65252467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).