tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane

C17H31NO2 — CID 143766104

IUPACtert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
SMILESCC.CC.Cc1cc(C)cc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H19NO2.2C2H6/c1-9-6-10(2)8-11(7-9)14-12(15)16-13(3,4)5;2*1-2/h6-8H,1-5H3,(H,14,15);2*1-2H3
InChIKeyKMKNWFNYWXJBKQ-UHFFFAOYSA-N
MW281.44 g/mol
LogP5.70
Rot. Bonds1

About tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane

tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane (PubChem CID 143766104) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
PubChem CID143766104
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nametert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
SMILESCC.CC.Cc1cc(C)cc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H19NO2.2C2H6/c1-9-6-10(2)8-11(7-9)14-12(15)16-13(3,4)5;2*1-2/h6-8H,1-5H3,(H,14,15);2*1-2H3
InChIKeyKMKNWFNYWXJBKQ-UHFFFAOYSA-N
XLogP5.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(3-hydroxy-5-methylphenyl)carbamate
CID 22033548
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate
CID 130720350
tert-butyl N-[6-(3,5-dimethylanilino)-3-pyridinyl]carbamate
CID 113017105
tert-butyl N-(5-methylfuran-3-yl)carbamate
CID 130056498
tert-butyl N-(3,5-dinitrosophenyl)carbamate
CID 129228787
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane?
The IUPAC name of tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane (CID 143766104) is tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane?
The canonical SMILES for tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane is CC.CC.Cc1cc(C)cc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane?
The InChIKey is KMKNWFNYWXJBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.2C2H6/c1-9-6-10(2)8-11(7-9)14-12(15)16-13(3,4)5;2*1-2/h6-8H,1-5H3,(H,14,15);2*1-2H3.
What are the key properties of tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane?
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane has a molecular weight of 281.44 g/mol, XLogP of 5.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane is sourced from PubChem (CID 143766104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).