2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine

C15H23BrFN3 — CID 81436524

IUPAC2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine
SMILESCN(C)CC1CCCN1C(CN)c1ccc(Br)c(F)c1
InChIInChI=1S/C15H23BrFN3/c1-19(2)10-12-4-3-7-20(12)15(9-18)11-5-6-13(16)14(17)8-11/h5-6,8,12,15H,3-4,7,9-10,18H2,1-2H3
InChIKeyQXOCZZMDXRYHFY-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.61
Rot. Bonds5

About 2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine

2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine (PubChem CID 81436524) has the molecular formula C15H23BrFN3 and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine
PubChem CID81436524
Molecular FormulaC15H23BrFN3
Molecular Weight344.27 g/mol
Exact Mass343.11
IUPAC Name2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine
SMILESCN(C)CC1CCCN1C(CN)c1ccc(Br)c(F)c1
InChIInChI=1S/C15H23BrFN3/c1-19(2)10-12-4-3-7-20(12)15(9-18)11-5-6-13(16)14(17)8-11/h5-6,8,12,15H,3-4,7,9-10,18H2,1-2H3
InChIKeyQXOCZZMDXRYHFY-UHFFFAOYSA-N
XLogP2.61
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine (CID 81436524) is 2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine is CN(C)CC1CCCN1C(CN)c1ccc(Br)c(F)c1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine?
The InChIKey is QXOCZZMDXRYHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3/c1-19(2)10-12-4-3-7-20(12)15(9-18)11-5-6-13(16)14(17)8-11/h5-6,8,12,15H,3-4,7,9-10,18H2,1-2H3.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine?
2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine has a molecular weight of 344.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine is sourced from PubChem (CID 81436524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).