tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate

C15H22ClFN2O2 — CID 107248595

IUPACtert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCc1cc(F)cc(Cl)c1
InChIInChI=1S/C15H22ClFN2O2/c1-10(8-19-14(20)21-15(2,3)4)18-9-11-5-12(16)7-13(17)6-11/h5-7,10,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyPZYZEUMDAULZIN-UHFFFAOYSA-N
MW316.80 g/mol
LogP3.48
Rot. Bonds5

About tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate

tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate (PubChem CID 107248595) has the molecular formula C15H22ClFN2O2 and a molecular weight of 316.80 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate
PubChem CID107248595
Molecular FormulaC15H22ClFN2O2
Molecular Weight316.80 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCc1cc(F)cc(Cl)c1
InChIInChI=1S/C15H22ClFN2O2/c1-10(8-19-14(20)21-15(2,3)4)18-9-11-5-12(16)7-13(17)6-11/h5-7,10,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyPZYZEUMDAULZIN-UHFFFAOYSA-N
XLogP3.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.80
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
CID 104938096
tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
CID 107248269
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858
tert-butyl N-[2-[[4-(difluoromethyl)phenyl]methylamino]propyl]carbamate
CID 107248199
tert-butyl N-[2-(pyridin-4-ylmethylamino)propyl]carbamate
CID 103387526
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107246007
tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate
CID 103387727
tert-butyl N-[2-[1-(3,5-difluorophenyl)ethylamino]propyl]carbamate
CID 107248584
tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate
CID 107248591
tert-butyl N-[2-(3,3,3-trifluoropropylamino)propyl]carbamate
CID 103389896

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate (CID 107248595) is tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)NCc1cc(F)cc(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate?
The InChIKey is PZYZEUMDAULZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O2/c1-10(8-19-14(20)21-15(2,3)4)18-9-11-5-12(16)7-13(17)6-11/h5-7,10,18H,8-9H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate?
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate has a molecular weight of 316.80 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 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]propyl]carbamate is sourced from PubChem (CID 107248595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).