N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine

C16H18ClFN2O — CID 82718571

IUPACN-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C)cc1Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H18ClFN2O/c1-3-6-19-9-12-10-20-11(2)7-16(12)21-13-4-5-14(17)15(18)8-13/h4-5,7-8,10,19H,3,6,9H2,1-2H3
InChIKeyIJNPJVWVXJYXOW-UHFFFAOYSA-N
MW308.78 g/mol
LogP4.47
Rot. Bonds6

About N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine

N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine (PubChem CID 82718571) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
PubChem CID82718571
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC NameN-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C)cc1Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H18ClFN2O/c1-3-6-19-9-12-10-20-11(2)7-16(12)21-13-4-5-14(17)15(18)8-13/h4-5,7-8,10,19H,3,6,9H2,1-2H3
InChIKeyIJNPJVWVXJYXOW-UHFFFAOYSA-N
XLogP4.47
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 54.47
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-[[4-(4-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
CID 81250354
N-[[4-(3,4-dimethylphenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
CID 81254541
N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83186831
N-[[4-(3,4-dichlorophenoxy)-6-methyl-3-pyridinyl]methyl]ethanamine
CID 81251160
N-[[4-(2,4-difluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
CID 81253176
N-[[4-(2-chloro-4-methylphenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
CID 81253896
1-[4-(3,4-dichlorophenoxy)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81250238
N-[[4-(3-bromo-4-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]ethanamine
CID 83234578
N-[[6-methyl-4-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]methyl]propan-1-amine
CID 116793446
4-(4-chloro-3-ethylphenoxy)-5-(chloromethyl)-2-methylpyridine
CID 81233958
N-[[2-(3,4-difluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83188179
N-[(4-cyclopentyloxy-6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 81255109

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine (CID 82718571) is N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cnc(C)cc1Oc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is IJNPJVWVXJYXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-3-6-19-9-12-10-20-11(2)7-16(12)21-13-4-5-14(17)15(18)8-13/h4-5,7-8,10,19H,3,6,9H2,1-2H3.
What are the key properties of N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine?
N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 308.78 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 82718571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).