tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate

C13H19BrN2O2 — CID 69234723

IUPACtert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2/c1-13(2,3)18-12(17)16-9-8-15-11-6-4-10(14)5-7-11/h4-7,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyNKBDWGYIUJBUNZ-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate

tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate (PubChem CID 69234723) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
PubChem CID69234723
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Nametert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2/c1-13(2,3)18-12(17)16-9-8-15-11-6-4-10(14)5-7-11/h4-7,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyNKBDWGYIUJBUNZ-UHFFFAOYSA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
CID 108909019
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
CID 115628902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate (CID 69234723) is tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate?
The InChIKey is NKBDWGYIUJBUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-13(2,3)18-12(17)16-9-8-15-11-6-4-10(14)5-7-11/h4-7,15H,8-9H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate?
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate has a molecular weight of 315.21 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate is sourced from PubChem (CID 69234723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).