N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine

C15H20FN3O — CID 115953397

IUPACN-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(F)c1OCc1cnn(C)c1
InChIInChI=1S/C15H20FN3O/c1-3-7-17-9-13-5-4-6-14(16)15(13)20-11-12-8-18-19(2)10-12/h4-6,8,10,17H,3,7,9,11H2,1-2H3
InChIKeySXMIACDPLGYVOG-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.64
Rot. Bonds7

About N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine

N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 115953397) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID115953397
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC NameN-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(F)c1OCc1cnn(C)c1
InChIInChI=1S/C15H20FN3O/c1-3-7-17-9-13-5-4-6-14(16)15(13)20-11-12-8-18-19(2)10-12/h4-6,8,10,17H,3,7,9,11H2,1-2H3
InChIKeySXMIACDPLGYVOG-UHFFFAOYSA-N
XLogP2.64
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 79883000
1-[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]butan-2-amine
CID 115958849
N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 61390113
N-[[2-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 115953540
N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999936
N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 115953447
N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 112640473
N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609722
N-[[3-fluoro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999952
N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 112609714
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730122
N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730093

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine (CID 115953397) is N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cccc(F)c1OCc1cnn(C)c1.
What is the InChIKey of N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is SXMIACDPLGYVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-3-7-17-9-13-5-4-6-14(16)15(13)20-11-12-8-18-19(2)10-12/h4-6,8,10,17H,3,7,9,11H2,1-2H3.
What are the key properties of N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 277.34 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115953397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).