3,3-dimethylbutyl 3-amino-4-bromobenzoate

C13H18BrNO2 — CID 54957630

IUPAC3,3-dimethylbutyl 3-amino-4-bromobenzoate
SMILESCC(C)(C)CCOC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)6-7-17-12(16)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7,15H2,1-3H3
InChIKeyIJGCWKAQTNPLKN-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.62
Rot. Bonds3

About 3,3-dimethylbutyl 3-amino-4-bromobenzoate

3,3-dimethylbutyl 3-amino-4-bromobenzoate (PubChem CID 54957630) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3-amino-4-bromobenzoate
PubChem CID54957630
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3,3-dimethylbutyl 3-amino-4-bromobenzoate
SMILESCC(C)(C)CCOC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)6-7-17-12(16)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7,15H2,1-3H3
InChIKeyIJGCWKAQTNPLKN-UHFFFAOYSA-N
XLogP3.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.62
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-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
CID 112706468
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate
CID 106728669
3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
CID 66225554
3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
CID 66226889
2-ethylsulfonylethyl 3-amino-4-bromobenzoate
CID 61321188
2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate
CID 20514786
3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate
CID 66226010
4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
CID 138577922
2-pyridin-3-ylethyl 3-amino-4-bromobenzoate
CID 63263115
(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
CID 105407511
(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
CID 79355200

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3-amino-4-bromobenzoate?
The IUPAC name of 3,3-dimethylbutyl 3-amino-4-bromobenzoate (CID 54957630) is 3,3-dimethylbutyl 3-amino-4-bromobenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 3-amino-4-bromobenzoate?
The canonical SMILES for 3,3-dimethylbutyl 3-amino-4-bromobenzoate is CC(C)(C)CCOC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3,3-dimethylbutyl 3-amino-4-bromobenzoate?
The InChIKey is IJGCWKAQTNPLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)6-7-17-12(16)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 3-amino-4-bromobenzoate?
3,3-dimethylbutyl 3-amino-4-bromobenzoate has a molecular weight of 300.20 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 54957630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).