N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine

C16H19BrFN3 — CID 115531001

IUPACN-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)cc(Br)c1)c1ccnc(C)n1
InChIInChI=1S/C16H19BrFN3/c1-3-5-20-16(15-4-6-19-11(2)21-15)9-12-7-13(17)10-14(18)8-12/h4,6-8,10,16,20H,3,5,9H2,1-2H3
InChIKeyQALGFFMVEXXVIK-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.97
Rot. Bonds6

About N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine

N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine (PubChem CID 115531001) has the molecular formula C16H19BrFN3 and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
PubChem CID115531001
Molecular FormulaC16H19BrFN3
Molecular Weight352.25 g/mol
Exact Mass351.07
IUPAC NameN-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)cc(Br)c1)c1ccnc(C)n1
InChIInChI=1S/C16H19BrFN3/c1-3-5-20-16(15-4-6-19-11(2)21-15)9-12-7-13(17)10-14(18)8-12/h4,6-8,10,16,20H,3,5,9H2,1-2H3
InChIKeyQALGFFMVEXXVIK-UHFFFAOYSA-N
XLogP3.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-bromo-3-pyridinyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
CID 104803750
N-[2-(3-bromo-5-fluorophenyl)-1-(6-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 79699836
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(4-methyl-2-pyridinyl)ethanamine
CID 79709700
4-[2-(2-methylpyrimidin-4-yl)-2-(propylamino)ethyl]pyridin-2-amine
CID 115530998
N-[2-(3-bromo-5-fluorophenyl)-1-(furan-2-yl)ethyl]propan-1-amine
CID 79709374
N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
CID 114856789
N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 105015390
N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105015509
N-[1-(2-methylpyrimidin-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 115531098
1-(3-bromo-5-fluorophenyl)-4-methyl-N-propylpentan-2-amine
CID 79709200
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-pyridin-4-ylethanamine
CID 79709365
N-[1-(3-bromo-5-fluorophenyl)-2-pyridin-3-ylethyl]propan-1-amine
CID 104736468

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine (CID 115531001) is N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(F)cc(Br)c1)c1ccnc(C)n1.
What is the InChIKey of N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine?
The InChIKey is QALGFFMVEXXVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3/c1-3-5-20-16(15-4-6-19-11(2)21-15)9-12-7-13(17)10-14(18)8-12/h4,6-8,10,16,20H,3,5,9H2,1-2H3.
What are the key properties of N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine has a molecular weight of 352.25 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115531001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).