N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine

C15H19F2N3O — CID 79883000

IUPACN-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCc2cnn(C)c2)c(F)c1
InChIInChI=1S/C15H19F2N3O/c1-3-4-18-7-11-5-13(16)15(14(17)6-11)21-10-12-8-19-20(2)9-12/h5-6,8-9,18H,3-4,7,10H2,1-2H3
InChIKeyNYXUQRUHAJKAFF-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.78
Rot. Bonds7

About N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine

N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 79883000) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID79883000
Molecular FormulaC15H19F2N3O
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC NameN-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCc2cnn(C)c2)c(F)c1
InChIInChI=1S/C15H19F2N3O/c1-3-4-18-7-11-5-13(16)15(14(17)6-11)21-10-12-8-19-20(2)9-12/h5-6,8-9,18H,3-4,7,10H2,1-2H3
InChIKeyNYXUQRUHAJKAFF-UHFFFAOYSA-N
XLogP2.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.78
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-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115953397
N-[[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]propan-1-amine
CID 107457959
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
CID 79891944
N-[(3,5-difluoro-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 79892254
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741879
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
CID 115513284
1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
CID 114492193
N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 107688660
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999738
N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032859

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine (CID 79883000) is N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(OCc2cnn(C)c2)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is NYXUQRUHAJKAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c1-3-4-18-7-11-5-13(16)15(14(17)6-11)21-10-12-8-19-20(2)9-12/h5-6,8-9,18H,3-4,7,10H2,1-2H3.
What are the key properties of N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 295.33 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 79883000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).