tert-butyl N-(3-bromoanilino)-N-ethylcarbamate

C13H19BrN2O2 — CID 90389490

IUPACtert-butyl N-(3-bromoanilino)-N-ethylcarbamate
SMILESCCN(Nc1cccc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19BrN2O2/c1-5-16(12(17)18-13(2,3)4)15-11-8-6-7-10(14)9-11/h6-9,15H,5H2,1-4H3
InChIKeyHRTOLBQHSQPXLB-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl N-(3-bromoanilino)-N-ethylcarbamate

tert-butyl N-(3-bromoanilino)-N-ethylcarbamate (PubChem CID 90389490) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is tert-butyl N-(3-bromoanilino)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromoanilino)-N-ethylcarbamate
PubChem CID90389490
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Nametert-butyl N-(3-bromoanilino)-N-ethylcarbamate
SMILESCCN(Nc1cccc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19BrN2O2/c1-5-16(12(17)18-13(2,3)4)15-11-8-6-7-10(14)9-11/h6-9,15H,5H2,1-4H3
InChIKeyHRTOLBQHSQPXLB-UHFFFAOYSA-N
XLogP4.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromoanilino)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(3-bromoanilino)-N-ethylcarbamate (CID 90389490) is tert-butyl N-(3-bromoanilino)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(3-bromoanilino)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(3-bromoanilino)-N-ethylcarbamate is CCN(Nc1cccc(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-bromoanilino)-N-ethylcarbamate?
The InChIKey is HRTOLBQHSQPXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-5-16(12(17)18-13(2,3)4)15-11-8-6-7-10(14)9-11/h6-9,15H,5H2,1-4H3.
What are the key properties of tert-butyl N-(3-bromoanilino)-N-ethylcarbamate?
tert-butyl N-(3-bromoanilino)-N-ethylcarbamate has a molecular weight of 315.21 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromoanilino)-N-ethylcarbamate is sourced from PubChem (CID 90389490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).