N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine

C13H16FN3O — CID 63070560

IUPACN-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1-n1ccnc1
InChIInChI=1S/C13H16FN3O/c1-18-7-5-15-9-11-8-12(14)2-3-13(11)17-6-4-16-10-17/h2-4,6,8,10,15H,5,7,9H2,1H3
InChIKeySQGVCOHGYMMWOP-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.75
Rot. Bonds6

About N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine

N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine (PubChem CID 63070560) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
PubChem CID63070560
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1-n1ccnc1
InChIInChI=1S/C13H16FN3O/c1-18-7-5-15-9-11-8-12(14)2-3-13(11)17-6-4-16-10-17/h2-4,6,8,10,15H,5,7,9H2,1H3
InChIKeySQGVCOHGYMMWOP-UHFFFAOYSA-N
XLogP1.75
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.75
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-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070206
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63071718
N-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 43220295
N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63072423
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79771719
N-[[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 107696935
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 86855014
1-(4-fluoro-2-methoxyphenyl)-3-[(2-imidazol-1-ylphenyl)methyl]urea
CID 136578950
N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107627583
1-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107697135
N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63071895
N-[[5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 107697021

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine (CID 63070560) is N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine is COCCNCc1cc(F)ccc1-n1ccnc1.
What is the InChIKey of N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine?
The InChIKey is SQGVCOHGYMMWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-18-7-5-15-9-11-8-12(14)2-3-13(11)17-6-4-16-10-17/h2-4,6,8,10,15H,5,7,9H2,1H3.
What are the key properties of N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine?
N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine has a molecular weight of 249.29 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 63070560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).