tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate

C14H18BrN3O2 — CID 107280374

IUPACtert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H18BrN3O2/c1-14(2,3)20-13(19)18-7-6-17-11-5-4-10(9-16)12(15)8-11/h4-5,8,17H,6-7H2,1-3H3,(H,18,19)
InChIKeyMTDJRJJZOXHXTH-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate

tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate (PubChem CID 107280374) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
PubChem CID107280374
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Nametert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H18BrN3O2/c1-14(2,3)20-13(19)18-7-6-17-11-5-4-10(9-16)12(15)8-11/h4-5,8,17H,6-7H2,1-3H3,(H,18,19)
InChIKeyMTDJRJJZOXHXTH-UHFFFAOYSA-N
XLogP3.26
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
CID 115628902
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate (CID 107280374) is tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(C#N)c(Br)c1.
What is the InChIKey of tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate?
The InChIKey is MTDJRJJZOXHXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-14(2,3)20-13(19)18-7-6-17-11-5-4-10(9-16)12(15)8-11/h4-5,8,17H,6-7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate?
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate has a molecular weight of 340.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate is sourced from PubChem (CID 107280374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).