tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate

C18H28BrNO2 — CID 172876603

IUPACtert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate
SMILESCCCCN(Cc1c(C)cc(Br)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28BrNO2/c1-7-8-9-20(17(21)22-18(4,5)6)12-16-13(2)10-15(19)11-14(16)3/h10-11H,7-9,12H2,1-6H3
InChIKeyQYFVXNZCXADIEV-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate

tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate (PubChem CID 172876603) has the molecular formula C18H28BrNO2 and a molecular weight of 370.33 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate
PubChem CID172876603
Molecular FormulaC18H28BrNO2
Molecular Weight370.33 g/mol
Exact Mass369.13
IUPAC Nametert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate
SMILESCCCCN(Cc1c(C)cc(Br)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28BrNO2/c1-7-8-9-20(17(21)22-18(4,5)6)12-16-13(2)10-15(19)11-14(16)3/h10-11H,7-9,12H2,1-6H3
InChIKeyQYFVXNZCXADIEV-UHFFFAOYSA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-pentylcarbamate
CID 165413621
tert-butyl N-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 90246865
tert-butyl N,N-dipentylcarbamate
CID 65142743
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
tert-butyl N-[(2-bromo-5-fluoro-4-methylphenyl)methyl]-N-propylcarbamate
CID 172913928
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 130415211
tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate
CID 130205337
tert-butyl N-butyl-N-[[3-[(cyclopropylamino)methyl]-5-ethylphenyl]methyl]carbamate;ethane
CID 143499826

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate (CID 172876603) is tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate is CCCCN(Cc1c(C)cc(Br)cc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate?
The InChIKey is QYFVXNZCXADIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO2/c1-7-8-9-20(17(21)22-18(4,5)6)12-16-13(2)10-15(19)11-14(16)3/h10-11H,7-9,12H2,1-6H3.
What are the key properties of tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate?
tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate has a molecular weight of 370.33 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2,6-dimethylphenyl)methyl]-N-butylcarbamate is sourced from PubChem (CID 172876603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).