1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol

C17H38BrNO4 — CID 166148501

IUPAC1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol
SMILESCC(C)(C)OC(=O)NCCO.CC(C)CCBr.CC(C)CCO
InChIInChI=1S/C7H15NO3.C5H11Br.C5H12O/c1-7(2,3)11-6(10)8-4-5-9;2*1-5(2)3-4-6/h9H,4-5H2,1-3H3,(H,8,10);5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyUYBUMYVLAYMXRS-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.96
Rot. Bonds6

About 1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol

1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol (PubChem CID 166148501) has the molecular formula C17H38BrNO4 and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol.

Molecular Properties

Compound Name1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol
PubChem CID166148501
Molecular FormulaC17H38BrNO4
Molecular Weight400.40 g/mol
Exact Mass399.20
IUPAC Name1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol
SMILESCC(C)(C)OC(=O)NCCO.CC(C)CCBr.CC(C)CCO
InChIInChI=1S/C7H15NO3.C5H11Br.C5H12O/c1-7(2,3)11-6(10)8-4-5-9;2*1-5(2)3-4-6/h9H,4-5H2,1-3H3,(H,8,10);5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyUYBUMYVLAYMXRS-UHFFFAOYSA-N
XLogP3.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 161081619
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
CID 108864561
tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate
CID 15186009
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-[3-(2-hydroxyethoxy)butyl]carbamate
CID 89426613
tert-butyl N-(5-hydroxy-3,3-dimethylpentyl)carbamate
CID 86028262
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[(3R)-3-(2-methylpropylamino)butyl]carbamate
CID 90685255

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol?
The IUPAC name of 1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol (CID 166148501) is 1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol.
What is the SMILES notation for 1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol?
The canonical SMILES for 1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol is CC(C)(C)OC(=O)NCCO.CC(C)CCBr.CC(C)CCO.
What is the InChIKey of 1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol?
The InChIKey is UYBUMYVLAYMXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C5H11Br.C5H12O/c1-7(2,3)11-6(10)8-4-5-9;2*1-5(2)3-4-6/h9H,4-5H2,1-3H3,(H,8,10);5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of 1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol?
1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol has a molecular weight of 400.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol is sourced from PubChem (CID 166148501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).