3-methylbutyl 3-amino-5-bromo-2-methylbenzoate

C13H18BrNO2 — CID 114011476

IUPAC3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCCC(C)C
InChIInChI=1S/C13H18BrNO2/c1-8(2)4-5-17-13(16)11-6-10(14)7-12(15)9(11)3/h6-8H,4-5,15H2,1-3H3
InChIKeyNTIIIZPBJFACMD-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.54
Rot. Bonds4

About 3-methylbutyl 3-amino-5-bromo-2-methylbenzoate

3-methylbutyl 3-amino-5-bromo-2-methylbenzoate (PubChem CID 114011476) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-methylbutyl 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
PubChem CID114011476
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCCC(C)C
InChIInChI=1S/C13H18BrNO2/c1-8(2)4-5-17-13(16)11-6-10(14)7-12(15)9(11)3/h6-8H,4-5,15H2,1-3H3
InChIKeyNTIIIZPBJFACMD-UHFFFAOYSA-N
XLogP3.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873820
(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873717
[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
CID 107873870
3-amino-5-bromo-2-methyl-N-(6-methylheptan-2-yl)benzamide
CID 107872350
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873852
3-amino-5-bromo-N-methoxy-2-methyl-N-(2-methylpropyl)benzamide
CID 114276923
1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
CID 106448200
2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873699
(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873811

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of 3-methylbutyl 3-amino-5-bromo-2-methylbenzoate (CID 114011476) is 3-methylbutyl 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for 3-methylbutyl 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for 3-methylbutyl 3-amino-5-bromo-2-methylbenzoate is Cc1c(N)cc(Br)cc1C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is NTIIIZPBJFACMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(2)4-5-17-13(16)11-6-10(14)7-12(15)9(11)3/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 3-methylbutyl 3-amino-5-bromo-2-methylbenzoate?
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 300.20 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 114011476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).