N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine

C16H23BrFNO — CID 105015553

IUPACN-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)cc(Br)c1)C1OCCC1C
InChIInChI=1S/C16H23BrFNO/c1-3-5-19-15(16-11(2)4-6-20-16)9-12-7-13(17)10-14(18)8-12/h7-8,10-11,15-16,19H,3-6,9H2,1-2H3
InChIKeyQJTDJSFNBZWEJZ-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.92
Rot. Bonds6

About N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine

N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine (PubChem CID 105015553) has the molecular formula C16H23BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine
PubChem CID105015553
Molecular FormulaC16H23BrFNO
Molecular Weight344.27 g/mol
Exact Mass343.09
IUPAC NameN-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)cc(Br)c1)C1OCCC1C
InChIInChI=1S/C16H23BrFNO/c1-3-5-19-15(16-11(2)4-6-20-16)9-12-7-13(17)10-14(18)8-12/h7-8,10-11,15-16,19H,3-6,9H2,1-2H3
InChIKeyQJTDJSFNBZWEJZ-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-difluorophenyl)-N-ethyl-1-(3-methyloxolan-2-yl)ethanamine
CID 105412613
N-[2-(2,4-difluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine
CID 115824180
N-ethyl-2-(4-fluorophenyl)-1-(3-methyloxolan-2-yl)ethanamine
CID 115786402
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(oxan-2-yl)ethanamine
CID 105015601
2-(3-fluorophenyl)-N-methyl-1-(3-methyloxolan-2-yl)ethanamine
CID 115795640
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(5-methyloxolan-3-yl)ethanamine
CID 105015814
1-(3-bromo-5-fluorophenyl)-4-methyl-N-propylpentan-2-amine
CID 79709200
3-ethyl-1-(3-methyloxolan-2-yl)-N-propylpentan-1-amine
CID 105028143
N-[2-methoxy-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine
CID 105008827
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(oxan-3-yl)ethanamine
CID 79709136
N-[2-(3-chloro-4-pyridinyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine
CID 112655711
2-(3-bromo-5-fluorophenyl)-1-(4-ethylmorpholin-2-yl)-N-methylethanamine
CID 79709065

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine (CID 105015553) is N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(F)cc(Br)c1)C1OCCC1C.
What is the InChIKey of N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine?
The InChIKey is QJTDJSFNBZWEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-3-5-19-15(16-11(2)4-6-20-16)9-12-7-13(17)10-14(18)8-12/h7-8,10-11,15-16,19H,3-6,9H2,1-2H3.
What are the key properties of N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine has a molecular weight of 344.27 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-5-fluorophenyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105015553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).