tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate

C18H27N3O2 — CID 103851687

IUPACtert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
SMILESCC(CNCc1ccccc1C#N)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O2/c1-14(13-21(5)17(22)23-18(2,3)4)11-20-12-16-9-7-6-8-15(16)10-19/h6-9,14,20H,11-13H2,1-5H3
InChIKeyOXBAJAFJCRBOQP-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 103851687) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
PubChem CID103851687
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
SMILESCC(CNCc1ccccc1C#N)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O2/c1-14(13-21(5)17(22)23-18(2,3)4)11-20-12-16-9-7-6-8-15(16)10-19/h6-9,14,20H,11-13H2,1-5H3
InChIKeyOXBAJAFJCRBOQP-UHFFFAOYSA-N
XLogP3.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
CID 114077661
tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
CID 107936041
tert-butyl N-[3-[(6-methoxy-2-pyridinyl)methylamino]-2-methylpropyl]-N-methylcarbamate
CID 103527227
2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile
CID 66090461
tert-butyl N-methyl-N-[2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]propyl]carbamate
CID 107246776
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 103699403
2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile
CID 102609962
tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111783622
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 107442955
2-[(2-ethylbutylamino)methyl]benzonitrile
CID 115767858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate (CID 103851687) is tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate is CC(CNCc1ccccc1C#N)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is OXBAJAFJCRBOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14(13-21(5)17(22)23-18(2,3)4)11-20-12-16-9-7-6-8-15(16)10-19/h6-9,14,20H,11-13H2,1-5H3.
What are the key properties of tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 317.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 103851687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).