tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate

C13H17BrN2O3 — CID 163782366

IUPACtert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate
SMILESC=Nc1cc(CNC(=O)OC(C)(C)C)cc(Br)c1O
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(18)16-7-8-5-9(14)11(17)10(6-8)15-4/h5-6,17H,4,7H2,1-3H3,(H,16,18)
InChIKeyMPQGUETWTIMCDB-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate

tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate (PubChem CID 163782366) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate
PubChem CID163782366
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nametert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate
SMILESC=Nc1cc(CNC(=O)OC(C)(C)C)cc(Br)c1O
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(18)16-7-8-5-9(14)11(17)10(6-8)15-4/h5-6,17H,4,7H2,1-3H3,(H,16,18)
InChIKeyMPQGUETWTIMCDB-UHFFFAOYSA-N
XLogP3.51
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171365356
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate
CID 67256823
tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107741164
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
CID 167724582
tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate
CID 170457890
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-2-methylpropyl]carbamate
CID 107249155
tert-butyl N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]carbamate
CID 164643510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate (CID 163782366) is tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate is C=Nc1cc(CNC(=O)OC(C)(C)C)cc(Br)c1O.
What is the InChIKey of tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate?
The InChIKey is MPQGUETWTIMCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(18)16-7-8-5-9(14)11(17)10(6-8)15-4/h5-6,17H,4,7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate?
tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate has a molecular weight of 329.19 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-bromo-4-hydroxy-5-(methylideneamino)phenyl]methyl]carbamate is sourced from PubChem (CID 163782366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).