(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate

C13H15ClN2O2 — CID 82786965

IUPAC(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
SMILESCC(C)(C#N)CCOC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O2/c1-13(2,8-15)5-6-18-12(17)9-3-4-11(16)10(14)7-9/h3-4,7H,5-6,16H2,1-2H3
InChIKeyORQHIOBWSPIUIQ-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.02
Rot. Bonds4

About (3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate

(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate (PubChem CID 82786965) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is (3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
PubChem CID82786965
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
SMILESCC(C)(C#N)CCOC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O2/c1-13(2,8-15)5-6-18-12(17)9-3-4-11(16)10(14)7-9/h3-4,7H,5-6,16H2,1-2H3
InChIKeyORQHIOBWSPIUIQ-UHFFFAOYSA-N
XLogP3.02
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.02
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

3-cyanopropyl 4-amino-3-chlorobenzoate
CID 78998261
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
CID 106713706
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165
[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
CID 82786860
(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
CID 104700344
(3-cyano-3-methylbutyl) 5-amino-2,4-difluorobenzoate
CID 65252479
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
CID 66226889

Frequently Asked Questions

What is the IUPAC name of (3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate?
The IUPAC name of (3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate (CID 82786965) is (3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate.
What is the SMILES notation for (3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate?
The canonical SMILES for (3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate is CC(C)(C#N)CCOC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of (3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate?
The InChIKey is ORQHIOBWSPIUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-13(2,8-15)5-6-18-12(17)9-3-4-11(16)10(14)7-9/h3-4,7H,5-6,16H2,1-2H3.
What are the key properties of (3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate?
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate has a molecular weight of 266.73 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate is sourced from PubChem (CID 82786965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).