tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate

C16H25FN2O2 — CID 22182428

IUPACtert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate
SMILESCC(NCCCNC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C16H25FN2O2/c1-12(13-7-5-8-14(17)11-13)18-9-6-10-19-15(20)21-16(2,3)4/h5,7-8,11-12,18H,6,9-10H2,1-4H3,(H,19,20)
InChIKeyUMPRLAFYJLVCEG-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.39
Rot. Bonds6

About tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate

tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate (PubChem CID 22182428) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate
PubChem CID22182428
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Nametert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate
SMILESCC(NCCCNC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C16H25FN2O2/c1-12(13-7-5-8-14(17)11-13)18-9-6-10-19-15(20)21-16(2,3)4/h5,7-8,11-12,18H,6,9-10H2,1-4H3,(H,19,20)
InChIKeyUMPRLAFYJLVCEG-UHFFFAOYSA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate (CID 22182428) is tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate is CC(NCCCNC(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate?
The InChIKey is UMPRLAFYJLVCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-12(13-7-5-8-14(17)11-13)18-9-6-10-19-15(20)21-16(2,3)4/h5,7-8,11-12,18H,6,9-10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate?
tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate has a molecular weight of 296.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(3-fluorophenyl)ethylamino]propyl]carbamate is sourced from PubChem (CID 22182428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).