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

C15H20BrN3O2 — CID 107280373

IUPACtert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H20BrN3O2/c1-15(2,3)21-14(20)19-8-4-7-18-12-6-5-11(10-17)13(16)9-12/h5-6,9,18H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyDMVKMJKTCSBQQU-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.65
Rot. Bonds5

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

tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate (PubChem CID 107280373) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
PubChem CID107280373
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Nametert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H20BrN3O2/c1-15(2,3)21-14(20)19-8-4-7-18-12-6-5-11(10-17)13(16)9-12/h5-6,9,18H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyDMVKMJKTCSBQQU-UHFFFAOYSA-N
XLogP3.65
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
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
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate (CID 107280373) is tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(C#N)c(Br)c1.
What is the InChIKey of tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate?
The InChIKey is DMVKMJKTCSBQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-15(2,3)21-14(20)19-8-4-7-18-12-6-5-11(10-17)13(16)9-12/h5-6,9,18H,4,7-8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate?
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate has a molecular weight of 354.25 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate is sourced from PubChem (CID 107280373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).