tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate

C17H34BrNO3 — CID 104969640

IUPACtert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate
SMILESCCN(CC(C)(CBr)OCCCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34BrNO3/c1-8-19(15(20)22-16(4,5)6)13-17(7,12-18)21-11-9-10-14(2)3/h14H,8-13H2,1-7H3
InChIKeyMLMMHVLIDRIJRP-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.85
Rot. Bonds9

About tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate

tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate (PubChem CID 104969640) has the molecular formula C17H34BrNO3 and a molecular weight of 380.37 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate
PubChem CID104969640
Molecular FormulaC17H34BrNO3
Molecular Weight380.37 g/mol
Exact Mass379.17
IUPAC Nametert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate
SMILESCCN(CC(C)(CBr)OCCCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34BrNO3/c1-8-19(15(20)22-16(4,5)6)13-17(7,12-18)21-11-9-10-14(2)3/h14H,8-13H2,1-7H3
InChIKeyMLMMHVLIDRIJRP-UHFFFAOYSA-N
XLogP4.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-bromo-2-butoxy-2-methylpropyl)-N-ethylcarbamate
CID 114772049
tert-butyl N-(3-bromo-2-hexoxy-2-methylpropyl)-N-ethylcarbamate
CID 104969650
tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate
CID 165494761
tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate
CID 114772357
tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
CID 104969743
tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate
CID 165486365
tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate
CID 114772611
tert-butyl N-ethyl-N-(2-methylbutyl)carbamate
CID 79470192
tert-butyl N-ethyl-N-[3-iodo-2-(2-methoxy-2-methylbutoxy)-2-methylpropyl]carbamate
CID 165493556
tert-butyl N-ethyl-N-(3-methylbutyl)carbamate;prop-1-ene
CID 143879621
tert-butyl N-ethyl-N-(2-fluoropropyl)carbamate
CID 123629374
tert-butyl N-[3-(diethylamino)propyl]-N-ethylcarbamate
CID 102998322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate (CID 104969640) is tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate is CCN(CC(C)(CBr)OCCCC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate?
The InChIKey is MLMMHVLIDRIJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34BrNO3/c1-8-19(15(20)22-16(4,5)6)13-17(7,12-18)21-11-9-10-14(2)3/h14H,8-13H2,1-7H3.
What are the key properties of tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate?
tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate has a molecular weight of 380.37 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate is sourced from PubChem (CID 104969640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).