tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate

C17H25FN2O3 — CID 170985629

IUPACtert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(F)cc1CNC1CC1
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)19-8-9-22-15-7-4-13(18)10-12(15)11-20-14-5-6-14/h4,7,10,14,20H,5-6,8-9,11H2,1-3H3,(H,19,21)
InChIKeyZHCCYQMMNMWBCY-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.98
Rot. Bonds7

About tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate

tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate (PubChem CID 170985629) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate
PubChem CID170985629
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(F)cc1CNC1CC1
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)19-8-9-22-15-7-4-13(18)10-12(15)11-20-14-5-6-14/h4,7,10,14,20H,5-6,8-9,11H2,1-3H3,(H,19,21)
InChIKeyZHCCYQMMNMWBCY-UHFFFAOYSA-N
XLogP2.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.98
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

3-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]propanamide
CID 107696299
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
N-[[5-fluoro-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 107696508
4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 107696474
N-[[5-fluoro-2-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 107696269
2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-N,N-dimethylacetamide
CID 107696376
tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate
CID 165168539
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360
5-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]pentanenitrile
CID 107696379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate (CID 170985629) is tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(F)cc1CNC1CC1.
What is the InChIKey of tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate?
The InChIKey is ZHCCYQMMNMWBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)19-8-9-22-15-7-4-13(18)10-12(15)11-20-14-5-6-14/h4,7,10,14,20H,5-6,8-9,11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate has a molecular weight of 324.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate is sourced from PubChem (CID 170985629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).