tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate

C14H20BrNO3 — CID 101043581

IUPACtert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNCC(O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3/c1-14(2,3)19-13(18)9-16-8-12(17)10-4-6-11(15)7-5-10/h4-7,12,16-17H,8-9H2,1-3H3
InChIKeyIADDKMHORFWMDG-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.41
Rot. Bonds5

About tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate

tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate (PubChem CID 101043581) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate
PubChem CID101043581
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Nametert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNCC(O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3/c1-14(2,3)19-13(18)9-16-8-12(17)10-4-6-11(15)7-5-10/h4-7,12,16-17H,8-9H2,1-3H3
InChIKeyIADDKMHORFWMDG-UHFFFAOYSA-N
XLogP2.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate
CID 67441080
[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 67439644
tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate
CID 106707193
(1S)-1-(4-bromophenyl)-2-(methylamino)ethanol
CID 39247728
2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 53487185
tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate
CID 113357709
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
ethyl 2-[(2-hydroxy-2-phenylethyl)amino]acetate
CID 43393105
tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
CID 51441490
2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
CID 160789359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate (CID 101043581) is tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate is CC(C)(C)OC(=O)CNCC(O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate?
The InChIKey is IADDKMHORFWMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,3)19-13(18)9-16-8-12(17)10-4-6-11(15)7-5-10/h4-7,12,16-17H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate?
tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate has a molecular weight of 330.22 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate is sourced from PubChem (CID 101043581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).