N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine

C16H18BrFN2O — CID 107170579

IUPACN-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine
SMILESCc1ccc(Oc2ncc(Br)cc2CNC(C)C)cc1F
InChIInChI=1S/C16H18BrFN2O/c1-10(2)19-8-12-6-13(17)9-20-16(12)21-14-5-4-11(3)15(18)7-14/h4-7,9-10,19H,8H2,1-3H3
InChIKeyCFIUPVCARRTYRG-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.58
Rot. Bonds5

About N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine

N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine (PubChem CID 107170579) has the molecular formula C16H18BrFN2O and a molecular weight of 353.24 g/mol. Its IUPAC name is N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine
PubChem CID107170579
Molecular FormulaC16H18BrFN2O
Molecular Weight353.24 g/mol
Exact Mass352.06
IUPAC NameN-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine
SMILESCc1ccc(Oc2ncc(Br)cc2CNC(C)C)cc1F
InChIInChI=1S/C16H18BrFN2O/c1-10(2)19-8-12-6-13(17)9-20-16(12)21-14-5-4-11(3)15(18)7-14/h4-7,9-10,19H,8H2,1-3H3
InChIKeyCFIUPVCARRTYRG-UHFFFAOYSA-N
XLogP4.58
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine (CID 107170579) is N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine is Cc1ccc(Oc2ncc(Br)cc2CNC(C)C)cc1F.
What is the InChIKey of N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is CFIUPVCARRTYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O/c1-10(2)19-8-12-6-13(17)9-20-16(12)21-14-5-4-11(3)15(18)7-14/h4-7,9-10,19H,8H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine?
N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 353.24 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 107170579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).