tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate

C16H21F2N3O2 — CID 107166170

IUPACtert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C16H21F2N3O2/c1-16(2,3)23-15(22)21-6-4-5-20-10-12-13(17)7-11(9-19)8-14(12)18/h7-8,20H,4-6,10H2,1-3H3,(H,21,22)
InChIKeyOYBAHHCCLFCPBA-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate

tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate (PubChem CID 107166170) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
PubChem CID107166170
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Nametert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C16H21F2N3O2/c1-16(2,3)23-15(22)21-6-4-5-20-10-12-13(17)7-11(9-19)8-14(12)18/h7-8,20H,4-6,10H2,1-3H3,(H,21,22)
InChIKeyOYBAHHCCLFCPBA-UHFFFAOYSA-N
XLogP2.84
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.84
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-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 107038837
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
tert-butyl N-[3-[[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886633
2-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethoxy]acetamide
CID 106235036

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate (CID 107166170) is tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCc1c(F)cc(C#N)cc1F.
What is the InChIKey of tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate?
The InChIKey is OYBAHHCCLFCPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-16(2,3)23-15(22)21-6-4-5-20-10-12-13(17)7-11(9-19)8-14(12)18/h7-8,20H,4-6,10H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate?
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate has a molecular weight of 325.36 g/mol, XLogP of 2.84, 6 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-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate is sourced from PubChem (CID 107166170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).