2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate

C14H20BrNO2 — CID 659599

IUPAC2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
SMILESCN(CCOC(=O)c1cccc(Br)c1)C(C)(C)C
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)16(4)8-9-18-13(17)11-6-5-7-12(15)10-11/h5-7,10H,8-9H2,1-4H3
InChIKeyNFGBCARGVKADJN-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.34
Rot. Bonds4

About 2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate

2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate (PubChem CID 659599) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate.

Molecular Properties

Compound Name2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
PubChem CID659599
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
SMILESCN(CCOC(=O)c1cccc(Br)c1)C(C)(C)C
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)16(4)8-9-18-13(17)11-6-5-7-12(15)10-11/h5-7,10H,8-9H2,1-4H3
InChIKeyNFGBCARGVKADJN-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride
CID 2912784
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
but-2-ynyl 3-bromobenzoate
CID 71391347
2-[2-(3-bromobenzoyl)oxyethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 162509361
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate
CID 139953722
(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
CID 7663223
propyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096552
butyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096521

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate?
The IUPAC name of 2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate (CID 659599) is 2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate.
What is the SMILES notation for 2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate?
The canonical SMILES for 2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate is CN(CCOC(=O)c1cccc(Br)c1)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate?
The InChIKey is NFGBCARGVKADJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,3)16(4)8-9-18-13(17)11-6-5-7-12(15)10-11/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate?
2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate has a molecular weight of 314.22 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate is sourced from PubChem (CID 659599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).