N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine

C14H19FN4O — CID 107695847

IUPACN-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1OCc1cn(C)nn1
InChIInChI=1S/C14H19FN4O/c1-3-6-16-8-11-7-12(15)4-5-14(11)20-10-13-9-19(2)18-17-13/h4-5,7,9,16H,3,6,8,10H2,1-2H3
InChIKeyGQTBHQRGSFAGBU-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.03
Rot. Bonds7

About N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine

N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 107695847) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID107695847
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC NameN-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1OCc1cn(C)nn1
InChIInChI=1S/C14H19FN4O/c1-3-6-16-8-11-7-12(15)4-5-14(11)20-10-13-9-19(2)18-17-13/h4-5,7,9,16H,3,6,8,10H2,1-2H3
InChIKeyGQTBHQRGSFAGBU-UHFFFAOYSA-N
XLogP2.03
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-fluoro-2-methylphenoxy)methyl]-1-methyltriazole
CID 102975429
N-[[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695794
N-[[5-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107695868
N-[[5-fluoro-2-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107695941
N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695898
N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695992
3-[[4-fluoro-2-(propylaminomethyl)phenoxy]methyl]phenol
CID 107695916
3-[4-fluoro-2-(propylaminomethyl)phenoxy]propanamide
CID 107695803
N-[[2-[(3-chlorophenyl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695985
N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695788
1-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043841
N-[[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 107696935

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine (CID 107695847) is N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1OCc1cn(C)nn1.
What is the InChIKey of N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is GQTBHQRGSFAGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-3-6-16-8-11-7-12(15)4-5-14(11)20-10-13-9-19(2)18-17-13/h4-5,7,9,16H,3,6,8,10H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 278.33 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107695847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).