tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate

C19H30BrNO3 — CID 135390391

IUPACtert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1cc(Br)ccc1OCC(C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30BrNO3/c1-13(2)11-19(7,21-17(22)24-18(4,5)6)12-23-16-9-8-15(20)10-14(16)3/h8-10,13H,11-12H2,1-7H3,(H,21,22)
InChIKeyWKBMDESCGNLJAB-UHFFFAOYSA-N
MW400.36 g/mol
LogP5.47
Rot. Bonds6

About tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 135390391) has the molecular formula C19H30BrNO3 and a molecular weight of 400.36 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
PubChem CID135390391
Molecular FormulaC19H30BrNO3
Molecular Weight400.36 g/mol
Exact Mass399.14
IUPAC Nametert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
SMILESCc1cc(Br)ccc1OCC(C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30BrNO3/c1-13(2)11-19(7,21-17(22)24-18(4,5)6)12-23-16-9-8-15(20)10-14(16)3/h8-10,13H,11-12H2,1-7H3,(H,21,22)
InChIKeyWKBMDESCGNLJAB-UHFFFAOYSA-N
XLogP5.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 129292450
tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 147484149
tert-butyl N-[1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 123323558
tert-butyl N-[1-[4-(6-acetamidopyrimidin-4-yl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135390663
tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320127
tert-butyl N-[(2S)-1-hydroxy-2,4-dimethylpentan-2-yl]carbamate
CID 153040099
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
tert-butyl N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137495428
[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284593
[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
CID 118420271
tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate
CID 138506522
[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419749

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate (CID 135390391) is tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate is Cc1cc(Br)ccc1OCC(C)(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is WKBMDESCGNLJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrNO3/c1-13(2)11-19(7,21-17(22)24-18(4,5)6)12-23-16-9-8-15(20)10-14(16)3/h8-10,13H,11-12H2,1-7H3,(H,21,22).
What are the key properties of tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 400.36 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 135390391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).