tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate

C17H24FN3O2 — CID 169245492

IUPACtert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate
SMILESCCN(CCNC(=O)OC(C)(C)C)Cc1cccc(C#N)c1F
InChIInChI=1S/C17H24FN3O2/c1-5-21(10-9-20-16(22)23-17(2,3)4)12-14-8-6-7-13(11-19)15(14)18/h6-8H,5,9-10,12H2,1-4H3,(H,20,22)
InChIKeyCJSCVVTWONDZAE-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate

tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate (PubChem CID 169245492) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate
PubChem CID169245492
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Nametert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate
SMILESCCN(CCNC(=O)OC(C)(C)C)Cc1cccc(C#N)c1F
InChIInChI=1S/C17H24FN3O2/c1-5-21(10-9-20-16(22)23-17(2,3)4)12-14-8-6-7-13(11-19)15(14)18/h6-8H,5,9-10,12H2,1-4H3,(H,20,22)
InChIKeyCJSCVVTWONDZAE-UHFFFAOYSA-N
XLogP3.04
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
CID 103912046
methyl N-[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethyl]carbamate;propane
CID 159616458
tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
CID 107936041
tert-butyl N-[2-[(2-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate
CID 113066925
tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate
CID 90786799
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate
CID 91348965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate (CID 169245492) is tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate is CCN(CCNC(=O)OC(C)(C)C)Cc1cccc(C#N)c1F.
What is the InChIKey of tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate?
The InChIKey is CJSCVVTWONDZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-5-21(10-9-20-16(22)23-17(2,3)4)12-14-8-6-7-13(11-19)15(14)18/h6-8H,5,9-10,12H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate?
tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate has a molecular weight of 321.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate is sourced from PubChem (CID 169245492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).