N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine

C18H22FNO — CID 43283078

IUPACN-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2cc(C)cc(C)c2)c(F)c1
InChIInChI=1S/C18H22FNO/c1-4-7-20-12-15-5-6-18(17(19)11-15)21-16-9-13(2)8-14(3)10-16/h5-6,8-11,20H,4,7,12H2,1-3H3
InChIKeyZYFJLSDQMOVZRB-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.73
Rot. Bonds6

About N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine

N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 43283078) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
PubChem CID43283078
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC NameN-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2cc(C)cc(C)c2)c(F)c1
InChIInChI=1S/C18H22FNO/c1-4-7-20-12-15-5-6-18(17(19)11-15)21-16-9-13(2)8-14(3)10-16/h5-6,8-11,20H,4,7,12H2,1-3H3
InChIKeyZYFJLSDQMOVZRB-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.73
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-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43282990
N-[[2-(3,5-dimethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314214
N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 107285167
N-[[3-fluoro-4-(2-methoxyphenoxy)phenyl]methyl]propan-1-amine
CID 43283304
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethylbenzene
CID 107087006
N-[[3-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 63942115
N-[[5-chloro-2-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 114855609
N-[[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107687145
N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 107687215
N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine
CID 63877804
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 114013330
[4-[4-(ethylaminomethyl)-2-fluorophenoxy]phenyl]methanol
CID 61228377

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine (CID 43283078) is N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2cc(C)cc(C)c2)c(F)c1.
What is the InChIKey of N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is ZYFJLSDQMOVZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-4-7-20-12-15-5-6-18(17(19)11-15)21-16-9-13(2)8-14(3)10-16/h5-6,8-11,20H,4,7,12H2,1-3H3.
What are the key properties of N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine?
N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine has a molecular weight of 287.38 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 43283078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).