N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine

C17H19F2NO — CID 107169870

IUPACN-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Oc1ccc(C)c(F)c1
InChIInChI=1S/C17H19F2NO/c1-3-8-20-11-13-9-14(18)5-7-17(13)21-15-6-4-12(2)16(19)10-15/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyMJACMBIIHVWZLX-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.57
Rot. Bonds6

About N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine

N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine (PubChem CID 107169870) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
PubChem CID107169870
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC NameN-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Oc1ccc(C)c(F)c1
InChIInChI=1S/C17H19F2NO/c1-3-8-20-11-13-9-14(18)5-7-17(13)21-15-6-4-12(2)16(19)10-15/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyMJACMBIIHVWZLX-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 83136673
N-[[2-(3,5-dimethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314214
N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 63552404
N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107169925
N-[[2-(2-ethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314361
N-[[5-fluoro-2-(4-fluorophenoxy)phenyl]methyl]ethanamine
CID 43314233
N-[[2-(3-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283339
N-[[2-(3-fluoro-4-methylphenoxy)phenyl]methyl]-2-methoxyethanamine
CID 107169953
N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine
CID 83141064
N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314367
N-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 107695779
N-[[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 116689588

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine (CID 107169870) is N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1Oc1ccc(C)c(F)c1.
What is the InChIKey of N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is MJACMBIIHVWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-3-8-20-11-13-9-14(18)5-7-17(13)21-15-6-4-12(2)16(19)10-15/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 291.34 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107169870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).