tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate

C13H17BrClNO2 — CID 113357709

IUPACtert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(Br)ccc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-13(2,3)18-12(17)8-16-7-9-6-10(14)4-5-11(9)15/h4-6,16H,7-8H2,1-3H3
InChIKeyJXWQZWJVJDRLLY-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate

tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate (PubChem CID 113357709) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate
PubChem CID113357709
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Nametert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(Br)ccc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-13(2,3)18-12(17)8-16-7-9-6-10(14)4-5-11(9)15/h4-6,16H,7-8H2,1-3H3
InChIKeyJXWQZWJVJDRLLY-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate
CID 81462864
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 102673478
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
CID 106817005
4-[(5-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103793251
(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
ethyl 2-[(2,5-dichlorophenyl)methylamino]acetate
CID 65315908
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
methyl N-[3-[(5-bromo-2-chlorophenyl)methylamino]phenyl]carbamate
CID 103697060
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367
tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate
CID 101043581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate (CID 113357709) is tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1cc(Br)ccc1Cl.
What is the InChIKey of tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate?
The InChIKey is JXWQZWJVJDRLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-13(2,3)18-12(17)8-16-7-9-6-10(14)4-5-11(9)15/h4-6,16H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate?
tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate has a molecular weight of 334.64 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate is sourced from PubChem (CID 113357709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).