2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol

C20H26BrFN2O — CID 166383600

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol
SMILESCC(C)CC(NCC(CO)Cc1ccc(F)c(Br)c1)c1ccncc1
InChIInChI=1S/C20H26BrFN2O/c1-14(2)9-20(17-5-7-23-8-6-17)24-12-16(13-25)10-15-3-4-19(22)18(21)11-15/h3-8,11,14,16,20,24-25H,9-10,12-13H2,1-2H3
InChIKeyBXFXUTPLIVUEAS-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.51
Rot. Bonds9

About 2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol

2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol (PubChem CID 166383600) has the molecular formula C20H26BrFN2O and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol
PubChem CID166383600
Molecular FormulaC20H26BrFN2O
Molecular Weight409.34 g/mol
Exact Mass408.12
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol
SMILESCC(C)CC(NCC(CO)Cc1ccc(F)c(Br)c1)c1ccncc1
InChIInChI=1S/C20H26BrFN2O/c1-14(2)9-20(17-5-7-23-8-6-17)24-12-16(13-25)10-15-3-4-19(22)18(21)11-15/h3-8,11,14,16,20,24-25H,9-10,12-13H2,1-2H3
InChIKeyBXFXUTPLIVUEAS-UHFFFAOYSA-N
XLogP4.51
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol (CID 166383600) is 2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol is CC(C)CC(NCC(CO)Cc1ccc(F)c(Br)c1)c1ccncc1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol?
The InChIKey is BXFXUTPLIVUEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrFN2O/c1-14(2)9-20(17-5-7-23-8-6-17)24-12-16(13-25)10-15-3-4-19(22)18(21)11-15/h3-8,11,14,16,20,24-25H,9-10,12-13H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol?
2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol has a molecular weight of 409.34 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-3-[(3-methyl-1-pyridin-4-ylbutyl)amino]propan-1-ol is sourced from PubChem (CID 166383600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).