N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine

C16H22FN3O — CID 115953447

IUPACN-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(F)c1OCc1cc(C)nn1C
InChIInChI=1S/C16H22FN3O/c1-4-8-18-10-13-6-5-7-15(17)16(13)21-11-14-9-12(2)19-20(14)3/h5-7,9,18H,4,8,10-11H2,1-3H3
InChIKeyHSKBMHKJQUWYKL-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.95
Rot. Bonds7

About N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine

N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 115953447) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
PubChem CID115953447
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(F)c1OCc1cc(C)nn1C
InChIInChI=1S/C16H22FN3O/c1-4-8-18-10-13-6-5-7-15(17)16(13)21-11-14-9-12(2)19-20(14)3/h5-7,9,18H,4,8,10-11H2,1-3H3
InChIKeyHSKBMHKJQUWYKL-UHFFFAOYSA-N
XLogP2.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.95
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-[[2-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 115953540
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-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine
CID 115954077
(E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956938
N-[(2-but-3-enoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609732
N-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 115953414
N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609711
N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 112609714
1-[3-fluoro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608849
N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 115953412

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine (CID 115953447) is N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1cccc(F)c1OCc1cc(C)nn1C.
What is the InChIKey of N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is HSKBMHKJQUWYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-4-8-18-10-13-6-5-7-15(17)16(13)21-11-14-9-12(2)19-20(14)3/h5-7,9,18H,4,8,10-11H2,1-3H3.
What are the key properties of N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine has a molecular weight of 291.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 115953447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).