(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate

C14H17BrN2O2 — CID 107873852

IUPAC(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCCC(C)(C)C#N
InChIInChI=1S/C14H17BrN2O2/c1-9-11(6-10(15)7-12(9)17)13(18)19-5-4-14(2,3)8-16/h6-7H,4-5,17H2,1-3H3
InChIKeyFQXIEPZMIPZZCO-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.44
Rot. Bonds4

About (3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate

(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873852) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is (3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873852
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCCC(C)(C)C#N
InChIInChI=1S/C14H17BrN2O2/c1-9-11(6-10(15)7-12(9)17)13(18)19-5-4-14(2,3)8-16/h6-7H,4-5,17H2,1-3H3
InChIKeyFQXIEPZMIPZZCO-UHFFFAOYSA-N
XLogP3.44
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
CID 104700344
(3-cyano-3-methylbutyl) 5-amino-2,4-difluorobenzoate
CID 65252479
1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873820
(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873717
(4-cyano-4-methylpentyl) 3-amino-2-methylbenzoate
CID 65254665
2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873699
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
CID 82786965
(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
CID 65254924

Frequently Asked Questions

What is the IUPAC name of (3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of (3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate (CID 107873852) is (3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for (3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for (3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate is Cc1c(N)cc(Br)cc1C(=O)OCCC(C)(C)C#N.
What is the InChIKey of (3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is FQXIEPZMIPZZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-9-11(6-10(15)7-12(9)17)13(18)19-5-4-14(2,3)8-16/h6-7H,4-5,17H2,1-3H3.
What are the key properties of (3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate?
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 325.21 g/mol, XLogP of 3.44, 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) 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).