hexyl 2-amino-5-cyano-3-methylbenzoate

C15H20N2O2 — CID 86720219

IUPAChexyl 2-amino-5-cyano-3-methylbenzoate
SMILESCCCCCCOC(=O)c1cc(C#N)cc(C)c1N
InChIInChI=1S/C15H20N2O2/c1-3-4-5-6-7-19-15(18)13-9-12(10-16)8-11(2)14(13)17/h8-9H,3-7,17H2,1-2H3
InChIKeyWZSFIFBAKLLVAE-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.19
Rot. Bonds6

About hexyl 2-amino-5-cyano-3-methylbenzoate

hexyl 2-amino-5-cyano-3-methylbenzoate (PubChem CID 86720219) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is hexyl 2-amino-5-cyano-3-methylbenzoate.

Molecular Properties

Compound Namehexyl 2-amino-5-cyano-3-methylbenzoate
PubChem CID86720219
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namehexyl 2-amino-5-cyano-3-methylbenzoate
SMILESCCCCCCOC(=O)c1cc(C#N)cc(C)c1N
InChIInChI=1S/C15H20N2O2/c1-3-4-5-6-7-19-15(18)13-9-12(10-16)8-11(2)14(13)17/h8-9H,3-7,17H2,1-2H3
InChIKeyWZSFIFBAKLLVAE-UHFFFAOYSA-N
XLogP3.19
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate
CID 90170257
2-amino-5-cyano-3-methylbenzamide
CID 25156711
pentyl 4-cyanobenzoate
CID 531615
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
tridecyl 2-methylbenzoate
CID 530568
decyl 2-amino-5-methylbenzoate
CID 65455832
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of hexyl 2-amino-5-cyano-3-methylbenzoate?
The IUPAC name of hexyl 2-amino-5-cyano-3-methylbenzoate (CID 86720219) is hexyl 2-amino-5-cyano-3-methylbenzoate.
What is the SMILES notation for hexyl 2-amino-5-cyano-3-methylbenzoate?
The canonical SMILES for hexyl 2-amino-5-cyano-3-methylbenzoate is CCCCCCOC(=O)c1cc(C#N)cc(C)c1N.
What is the InChIKey of hexyl 2-amino-5-cyano-3-methylbenzoate?
The InChIKey is WZSFIFBAKLLVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-4-5-6-7-19-15(18)13-9-12(10-16)8-11(2)14(13)17/h8-9H,3-7,17H2,1-2H3.
What are the key properties of hexyl 2-amino-5-cyano-3-methylbenzoate?
hexyl 2-amino-5-cyano-3-methylbenzoate has a molecular weight of 260.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-5-cyano-3-methylbenzoate is sourced from PubChem (CID 86720219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).