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

C15H20BrN3O2 — CID 103388556

IUPACtert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C15H20BrN3O2/c1-10(9-18-14(20)21-15(2,3)4)19-13-6-5-11(8-17)7-12(13)16/h5-7,10,19H,9H2,1-4H3,(H,18,20)
InChIKeyFWXUWAZXSPQDSE-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.65
Rot. Bonds4

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

tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate (PubChem CID 103388556) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
PubChem CID103388556
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Nametert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C15H20BrN3O2/c1-10(9-18-14(20)21-15(2,3)4)19-13-6-5-11(8-17)7-12(13)16/h5-7,10,19H,9H2,1-4H3,(H,18,20)
InChIKeyFWXUWAZXSPQDSE-UHFFFAOYSA-N
XLogP3.65
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
CID 103388887
tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate
CID 103388940
tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103388659
tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
CID 107632654
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate (CID 103388556) is tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1ccc(C#N)cc1Br.
What is the InChIKey of tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate?
The InChIKey is FWXUWAZXSPQDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-10(9-18-14(20)21-15(2,3)4)19-13-6-5-11(8-17)7-12(13)16/h5-7,10,19H,9H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate?
tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate has a molecular weight of 354.25 g/mol, XLogP of 3.65, 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-(2-bromo-4-cyanoanilino)propyl]carbamate is sourced from PubChem (CID 103388556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).