tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate

C17H26ClFN2O2 — CID 107246007

IUPACtert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCNCc1cc(F)cc(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26ClFN2O2/c1-12(2)21(16(22)23-17(3,4)5)7-6-20-11-13-8-14(18)10-15(19)9-13/h8-10,12,20H,6-7,11H2,1-5H3
InChIKeyGPLYFVQKJKZFIF-UHFFFAOYSA-N
MW344.86 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 107246007) has the molecular formula C17H26ClFN2O2 and a molecular weight of 344.86 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
PubChem CID107246007
Molecular FormulaC17H26ClFN2O2
Molecular Weight344.86 g/mol
Exact Mass344.17
IUPAC Nametert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCNCc1cc(F)cc(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26ClFN2O2/c1-12(2)21(16(22)23-17(3,4)5)7-6-20-11-13-8-14(18)10-15(19)9-13/h8-10,12,20H,6-7,11H2,1-5H3
InChIKeyGPLYFVQKJKZFIF-UHFFFAOYSA-N
XLogP4.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245970
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
CID 104938096
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246246
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[2-[(3-fluoro-5-hydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 104878956
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate
CID 107248595
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245767
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245718
tert-butyl N-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245917
tert-butyl N-[2-(furan-2-ylmethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245973
tert-butyl N-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate (CID 107246007) is tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate is CC(C)N(CCNCc1cc(F)cc(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is GPLYFVQKJKZFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2O2/c1-12(2)21(16(22)23-17(3,4)5)7-6-20-11-13-8-14(18)10-15(19)9-13/h8-10,12,20H,6-7,11H2,1-5H3.
What are the key properties of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 344.86 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 107246007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).