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Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate

C19H30ClFN2O2 — CID 169245521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate
SMILESCCCN(CCNC(=O)OC(C)(C)C)C(CC)c1cccc(Cl)c1F
InChIInChI=1S/C19H30ClFN2O2/c1-6-12-23(13-11-22-18(24)25-19(3,4)5)16(7-2)14-9-8-10-15(20)17(14)21/h8-10,16H,6-7,11-13H2,1-5H3,(H,22,24)
InChIKeyOWQCIOYVEXYDET-UHFFFAOYSA-N
MW372.91 g/mol
LogP5.17
Rot. Bonds8

About Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate

Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate (PubChem CID 169245521) has the molecular formula C19H30ClFN2O2 and a molecular weight of 372.91 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate
PubChem CID169245521
Molecular FormulaC19H30ClFN2O2
Molecular Weight372.91 g/mol
Exact Mass372.20
IUPAC Nametert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate
SMILESCCCN(CCNC(=O)OC(C)(C)C)C(CC)c1cccc(Cl)c1F
InChIInChI=1S/C19H30ClFN2O2/c1-6-12-23(13-11-22-18(24)25-19(3,4)5)16(7-2)14-9-8-10-15(20)17(14)21/h8-10,16H,6-7,11-13H2,1-5H3,(H,22,24)
InChIKeyOWQCIOYVEXYDET-UHFFFAOYSA-N
XLogP5.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.91
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate?
The IUPAC name of Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate (CID 169245521) is tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate.
What is the SMILES notation for Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate?
The canonical SMILES for Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate is CCCN(CCNC(=O)OC(C)(C)C)C(CC)c1cccc(Cl)c1F.
What is the InChIKey of Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate?
The InChIKey is OWQCIOYVEXYDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClFN2O2/c1-6-12-23(13-11-22-18(24)25-19(3,4)5)16(7-2)14-9-8-10-15(20)17(14)21/h8-10,16H,6-7,11-13H2,1-5H3,(H,22,24).
What are the key properties of Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate?
Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate has a molecular weight of 372.91 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate is sourced from PubChem (CID 169245521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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