tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate

C13H17BrN2O2 — CID 4239815

IUPACtert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate
SMILESCC(=NNC(=O)OC(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-9(10-6-5-7-11(14)8-10)15-16-12(17)18-13(2,3)4/h5-8H,1-4H3,(H,16,17)
InChIKeyVJFCERMWELIQHP-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate

tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate (PubChem CID 4239815) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate
PubChem CID4239815
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Nametert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate
SMILESCC(=NNC(=O)OC(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-9(10-6-5-7-11(14)8-10)15-16-12(17)18-13(2,3)4/h5-8H,1-4H3,(H,16,17)
InChIKeyVJFCERMWELIQHP-UHFFFAOYSA-N
XLogP3.70
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
tert-butyl N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]carbamate
CID 9074564
N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide
CID 4580556
tert-butyl N-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamate
CID 7713725
3-bromo-N-[1-(3-methylphenyl)ethylideneamino]benzamide
CID 3319660
N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 3496724
tert-butyl N-[(Z)-1-(2-methylphenyl)ethylideneamino]carbamate
CID 9074489
tert-butyl N-[1-[(3-bromobenzoyl)amino]-2-methylpropan-2-yl]carbamate
CID 110668964
N-[(E)-1-(3-bromophenyl)ethylideneamino]undecanamide
CID 19685706
N-[1-(3-bromophenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4001401
tert-butyl N-[1-(furan-2-yl)ethylideneamino]carbamate
CID 3874602
tert-butyl N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]carbamate
CID 9074515

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate (CID 4239815) is tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate is CC(=NNC(=O)OC(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate?
The InChIKey is VJFCERMWELIQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(10-6-5-7-11(14)8-10)15-16-12(17)18-13(2,3)4/h5-8H,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate?
tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate has a molecular weight of 313.19 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate is sourced from PubChem (CID 4239815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).