tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate

C16H23N3O2 — CID 107936041

IUPACtert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCc1ccccc1C#N
InChIInChI=1S/C16H23N3O2/c1-12(10-19-15(20)21-16(2,3)4)18-11-14-8-6-5-7-13(14)9-17/h5-8,12,18H,10-11H2,1-4H3,(H,19,20)
InChIKeyYILICSCRUSIMQM-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate

tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate (PubChem CID 107936041) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
PubChem CID107936041
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCc1ccccc1C#N
InChIInChI=1S/C16H23N3O2/c1-12(10-19-15(20)21-16(2,3)4)18-11-14-8-6-5-7-13(14)9-17/h5-8,12,18H,10-11H2,1-4H3,(H,19,20)
InChIKeyYILICSCRUSIMQM-UHFFFAOYSA-N
XLogP2.56
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(naphthalen-1-ylmethylamino)propyl]carbamate
CID 103389782
tert-butyl N-[2-[[2-(difluoromethoxy)phenyl]methylamino]propyl]carbamate
CID 103387484
tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate
CID 107248591
tert-butyl N-[2-(quinolin-4-ylmethylamino)propyl]carbamate
CID 107248566
tert-butyl N-[2-(quinolin-8-ylmethylamino)propyl]carbamate
CID 103390582
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
CID 107466574
tert-butyl N-[2-[(2,4-dimethylphenyl)methylamino]propyl]carbamate
CID 107248074
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
CID 103851687
tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate
CID 91348965
tert-butyl N-[2-(pyridin-4-ylmethylamino)propyl]carbamate
CID 103387526
tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate (CID 107936041) is tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)NCc1ccccc1C#N.
What is the InChIKey of tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate?
The InChIKey is YILICSCRUSIMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(10-19-15(20)21-16(2,3)4)18-11-14-8-6-5-7-13(14)9-17/h5-8,12,18H,10-11H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate?
tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 2.56, 5 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-cyanophenyl)methylamino]propyl]carbamate is sourced from PubChem (CID 107936041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).