N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine

C16H18BrFN2 — CID 114887468

IUPACN-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1cnccc1C)c1c(F)cccc1Br
InChIInChI=1S/C16H18BrFN2/c1-3-8-20-16(12-10-19-9-7-11(12)2)15-13(17)5-4-6-14(15)18/h4-7,9-10,16,20H,3,8H2,1-2H3
InChIKeyPAKJPEJSQJGFBS-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.38
Rot. Bonds5

About N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine

N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine (PubChem CID 114887468) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
PubChem CID114887468
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC NameN-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1cnccc1C)c1c(F)cccc1Br
InChIInChI=1S/C16H18BrFN2/c1-3-8-20-16(12-10-19-9-7-11(12)2)15-13(17)5-4-6-14(15)18/h4-7,9-10,16,20H,3,8H2,1-2H3
InChIKeyPAKJPEJSQJGFBS-UHFFFAOYSA-N
XLogP4.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-6-fluorophenyl)-N-methyl-1-(4-methyl-3-pyridinyl)methanamine
CID 114887123
N-[(2,6-difluoro-3-methylphenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 114878610
[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]hydrazine
CID 105280440
N-[(2-bromo-6-fluorophenyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 114887409
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106646205
N-[(2-bromo-6-fluorophenyl)-(2,3-difluorophenyl)methyl]propan-1-amine
CID 114887381
3-[(2-bromo-6-fluorophenyl)-(ethylamino)methyl]pyridin-4-amine
CID 114887250
N-[(3-bromo-2-fluorophenyl)-(3-methyl-4-pyridinyl)methyl]propan-1-amine
CID 106646023
N-[(3-chloro-4-pyridinyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 105149426
N-[(2-bromo-6-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 114558957
N-[(2-bromo-6-fluorophenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 114887388
N-[(2,4-difluoro-5-methylphenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105006297

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine (CID 114887468) is N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine is CCCNC(c1cnccc1C)c1c(F)cccc1Br.
What is the InChIKey of N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine?
The InChIKey is PAKJPEJSQJGFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-3-8-20-16(12-10-19-9-7-11(12)2)15-13(17)5-4-6-14(15)18/h4-7,9-10,16,20H,3,8H2,1-2H3.
What are the key properties of N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine?
N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine has a molecular weight of 337.24 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-6-fluorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 114887468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).