tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate

C16H24BrFN2O2 — CID 103781125

IUPACtert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
SMILESCC(NCCCNC(=O)OC(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C16H24BrFN2O2/c1-11(13-10-12(17)6-7-14(13)18)19-8-5-9-20-15(21)22-16(2,3)4/h6-7,10-11,19H,5,8-9H2,1-4H3,(H,20,21)
InChIKeyGANCURSRSYHQJZ-UHFFFAOYSA-N
MW375.28 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate

tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate (PubChem CID 103781125) has the molecular formula C16H24BrFN2O2 and a molecular weight of 375.28 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
PubChem CID103781125
Molecular FormulaC16H24BrFN2O2
Molecular Weight375.28 g/mol
Exact Mass374.10
IUPAC Nametert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
SMILESCC(NCCCNC(=O)OC(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C16H24BrFN2O2/c1-11(13-10-12(17)6-7-14(13)18)19-8-5-9-20-15(21)22-16(2,3)4/h6-7,10-11,19H,5,8-9H2,1-4H3,(H,20,21)
InChIKeyGANCURSRSYHQJZ-UHFFFAOYSA-N
XLogP4.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.15
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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Related Compounds

tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate
CID 107251064
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine
CID 82962730
tert-butyl N-[3-[1-(2-methoxy-4-methylphenyl)ethylamino]propyl]carbamate
CID 103781132
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756
2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
tert-butyl N-[3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
CID 103894808
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721526
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate (CID 103781125) is tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate is CC(NCCCNC(=O)OC(C)(C)C)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate?
The InChIKey is GANCURSRSYHQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2O2/c1-11(13-10-12(17)6-7-14(13)18)19-8-5-9-20-15(21)22-16(2,3)4/h6-7,10-11,19H,5,8-9H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate?
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate has a molecular weight of 375.28 g/mol, XLogP of 4.15, 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-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate is sourced from PubChem (CID 103781125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).