tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate

C13H17BrN2O3 — CID 6909993

IUPACtert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(17)16-15-8-9-7-10(14)5-6-11(9)18-4/h5-8H,1-4H3,(H,16,17)/b15-8+
InChIKeyNTUPQPMRIFASLQ-OVCLIPMQSA-N
MW329.19 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate

tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate (PubChem CID 6909993) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate
PubChem CID6909993
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nametert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(17)16-15-8-9-7-10(14)5-6-11(9)18-4/h5-8H,1-4H3,(H,16,17)/b15-8+
InChIKeyNTUPQPMRIFASLQ-OVCLIPMQSA-N
XLogP3.32
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate
CID 4564535
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135647526
1-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507819
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
methyl N-[(2,5-dimethoxyphenyl)methylideneamino]carbamate
CID 5087461
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 2824721
tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate
CID 4557367
methyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate
CID 3569932
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 3863592
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)acetamide
CID 4573568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate (CID 6909993) is tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate is COc1ccc(Br)cc1/C=N/NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate?
The InChIKey is NTUPQPMRIFASLQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(17)16-15-8-9-7-10(14)5-6-11(9)18-4/h5-8H,1-4H3,(H,16,17)/b15-8+.
What are the key properties of tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate?
tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate has a molecular weight of 329.19 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 6909993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).