N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine

C16H17BrF2N2 — CID 82802947

IUPACN-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cncc(Br)c1)c1c(F)ccc(C)c1F
InChIInChI=1S/C16H17BrF2N2/c1-3-6-21-16(11-7-12(17)9-20-8-11)14-13(18)5-4-10(2)15(14)19/h4-5,7-9,16,21H,3,6H2,1-2H3
InChIKeyFXNVMRCPXZHFOJ-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.52
Rot. Bonds5

About N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine

N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine (PubChem CID 82802947) has the molecular formula C16H17BrF2N2 and a molecular weight of 355.23 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
PubChem CID82802947
Molecular FormulaC16H17BrF2N2
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC NameN-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cncc(Br)c1)c1c(F)ccc(C)c1F
InChIInChI=1S/C16H17BrF2N2/c1-3-6-21-16(11-7-12(17)9-20-8-11)14-13(18)5-4-10(2)15(14)19/h4-5,7-9,16,21H,3,6H2,1-2H3
InChIKeyFXNVMRCPXZHFOJ-UHFFFAOYSA-N
XLogP4.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,6-difluoro-3-methylphenyl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105023117
N-[(2,6-difluoro-3-methylphenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 82797902
N-[(2,6-difluoro-3-methylphenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115854881
N-[(2-bromo-6-fluorophenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 114887388
N-[(2,6-difluoro-3-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine
CID 105025947
N-[(2,6-difluoro-3-methylphenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 114878610
N-[(3-bromophenyl)-(2,6-difluoro-3-methylphenyl)methyl]ethanamine
CID 82823036
N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 105027074
N-[(5-bromo-3-pyridinyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833386
N-[(3-bromo-5-chlorophenyl)-(2,6-difluoro-3-methylphenyl)methyl]ethanamine
CID 107946591
N-[1-(5-bromo-3-pyridinyl)-2-(5-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105374176
N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
CID 105175887

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine (CID 82802947) is N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine is CCCNC(c1cncc(Br)c1)c1c(F)ccc(C)c1F.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine?
The InChIKey is FXNVMRCPXZHFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N2/c1-3-6-21-16(11-7-12(17)9-20-8-11)14-13(18)5-4-10(2)15(14)19/h4-5,7-9,16,21H,3,6H2,1-2H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine?
N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine has a molecular weight of 355.23 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 82802947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).