[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine

C13H16FN3O — CID 112608034

IUPAC[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine
SMILESNCc1cccc(F)c1OCCCn1ccnc1
InChIInChI=1S/C13H16FN3O/c14-12-4-1-3-11(9-15)13(12)18-8-2-6-17-7-5-16-10-17/h1,3-5,7,10H,2,6,8-9,15H2
InChIKeyWHDKTBXUUSGOHZ-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.95
Rot. Bonds6

About [3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine

[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine (PubChem CID 112608034) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is [3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine
PubChem CID112608034
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine
SMILESNCc1cccc(F)c1OCCCn1ccnc1
InChIInChI=1S/C13H16FN3O/c14-12-4-1-3-11(9-15)13(12)18-8-2-6-17-7-5-16-10-17/h1,3-5,7,10H,2,6,8-9,15H2
InChIKeyWHDKTBXUUSGOHZ-UHFFFAOYSA-N
XLogP1.95
TPSA53.07 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 ≤ 51.95
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

1-[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]-N-methylmethanamine
CID 112608841
N-[[3-fluoro-2-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115955450
[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methanol
CID 112612886
1-[3-[2,6-di(propan-2-yl)phenoxy]propyl]imidazole
CID 2852343
[3,5-difluoro-4-(3-imidazol-1-ylpropoxy)phenyl]methanol
CID 79887552
[3-fluoro-2-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 112608067
N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 115952959
N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine
CID 61494565
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112607929
[3-fluoro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615174

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine?
The IUPAC name of [3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine (CID 112608034) is [3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine.
What is the SMILES notation for [3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine?
The canonical SMILES for [3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine is NCc1cccc(F)c1OCCCn1ccnc1.
What is the InChIKey of [3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine?
The InChIKey is WHDKTBXUUSGOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c14-12-4-1-3-11(9-15)13(12)18-8-2-6-17-7-5-16-10-17/h1,3-5,7,10H,2,6,8-9,15H2.
What are the key properties of [3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine?
[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine has a molecular weight of 249.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]methanamine is sourced from PubChem (CID 112608034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).