N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine

C16H24BrFN2 — CID 103777846

IUPACN-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
SMILESCC(CNC(C)c1ccc(F)cc1Br)CN1CCCC1
InChIInChI=1S/C16H24BrFN2/c1-12(11-20-7-3-4-8-20)10-19-13(2)15-6-5-14(18)9-16(15)17/h5-6,9,12-13,19H,3-4,7-8,10-11H2,1-2H3
InChIKeyYMDJBUBYKPFNOF-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.97
Rot. Bonds6

About N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine

N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 103777846) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID103777846
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
SMILESCC(CNC(C)c1ccc(F)cc1Br)CN1CCCC1
InChIInChI=1S/C16H24BrFN2/c1-12(11-20-7-3-4-8-20)10-19-13(2)15-6-5-14(18)9-16(15)17/h5-6,9,12-13,19H,3-4,7-8,10-11H2,1-2H3
InChIKeyYMDJBUBYKPFNOF-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 62993549
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 113261530
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 82773345
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 62993210
N-[(2-bromo-4-fluorophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 54938184
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 103777824
1-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 106284625
2-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 62993891
1-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 102613571
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 115767635
N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-ethylpiperidin-4-amine
CID 103776164
2-bromo-4-fluoro-N-(1-piperidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61060737

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine (CID 103777846) is N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine is CC(CNC(C)c1ccc(F)cc1Br)CN1CCCC1.
What is the InChIKey of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is YMDJBUBYKPFNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-12(11-20-7-3-4-8-20)10-19-13(2)15-6-5-14(18)9-16(15)17/h5-6,9,12-13,19H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 343.28 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 103777846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).