N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine

C16H18BrFN2O — CID 107687153

IUPACN-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2cncc(Br)c2)c(F)c1
InChIInChI=1S/C16H18BrFN2O/c1-2-5-19-8-12-3-4-16(15(18)7-12)21-11-13-6-14(17)10-20-9-13/h3-4,6-7,9-10,19H,2,5,8,11H2,1H3
InChIKeyOEBFFCRUOPLEHI-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.06
Rot. Bonds7

About N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine

N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 107687153) has the molecular formula C16H18BrFN2O and a molecular weight of 353.24 g/mol. Its IUPAC name is N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
PubChem CID107687153
Molecular FormulaC16H18BrFN2O
Molecular Weight353.24 g/mol
Exact Mass352.06
IUPAC NameN-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2cncc(Br)c2)c(F)c1
InChIInChI=1S/C16H18BrFN2O/c1-2-5-19-8-12-3-4-16(15(18)7-12)21-11-13-6-14(17)10-20-9-13/h3-4,6-7,9-10,19H,2,5,8,11H2,1H3
InChIKeyOEBFFCRUOPLEHI-UHFFFAOYSA-N
XLogP4.06
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107687145
1-[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]butan-2-amine
CID 107693394
[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methanol
CID 107690477
N-[[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 107687349
N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3,5-difluorophenyl]methyl]ethanamine
CID 104796407
N-[[5-[(5-bromo-3-pyridinyl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 104796391
N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine
CID 102880396
N-[[3-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
CID 107687311
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687338
N-[[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 104796087
N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 107285167
N-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687320

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine (CID 107687153) is N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(OCc2cncc(Br)c2)c(F)c1.
What is the InChIKey of N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is OEBFFCRUOPLEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O/c1-2-5-19-8-12-3-4-16(15(18)7-12)21-11-13-6-14(17)10-20-9-13/h3-4,6-7,9-10,19H,2,5,8,11H2,1H3.
What are the key properties of N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine has a molecular weight of 353.24 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 107687153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).