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

C15H20BrN3O2 — CID 82694802

IUPACtert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(Br)cc1C#N
InChIInChI=1S/C15H20BrN3O2/c1-15(2,3)21-14(20)19-8-4-7-18-13-6-5-12(16)9-11(13)10-17/h5-6,9,18H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyWVTNFTDLWMFIRM-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.65
Rot. Bonds5

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

tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate (PubChem CID 82694802) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
PubChem CID82694802
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Nametert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(Br)cc1C#N
InChIInChI=1S/C15H20BrN3O2/c1-15(2,3)21-14(20)19-8-4-7-18-13-6-5-12(16)9-11(13)10-17/h5-6,9,18H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyWVTNFTDLWMFIRM-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-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517926
5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-[3-[(5-amino-3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517940
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
N-(4-bromo-2-cyanophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602644
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate (CID 82694802) is tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(Br)cc1C#N.
What is the InChIKey of tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate?
The InChIKey is WVTNFTDLWMFIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-15(2,3)21-14(20)19-8-4-7-18-13-6-5-12(16)9-11(13)10-17/h5-6,9,18H,4,7-8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate?
tert-butyl N-[3-(4-bromo-2-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-(4-bromo-2-cyanoanilino)propyl]carbamate is sourced from PubChem (CID 82694802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).