3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine

C12H19FN2O — CID 114524601

IUPAC3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(CN)c(F)c1
InChIInChI=1S/C12H19FN2O/c1-15(2)6-3-7-16-11-5-4-10(9-14)12(13)8-11/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyXLXVWQCYDZBXPB-UHFFFAOYSA-N
MW226.29 g/mol
LogP1.61
Rot. Bonds6

About 3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine

3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 114524601) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine
PubChem CID114524601
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(CN)c(F)c1
InChIInChI=1S/C12H19FN2O/c1-15(2)6-3-7-16-11-5-4-10(9-14)12(13)8-11/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyXLXVWQCYDZBXPB-UHFFFAOYSA-N
XLogP1.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid
CID 114525791
3-[2-(2-aminoethyl)-5-propoxyphenoxy]-N,N-dimethylpropan-1-amine
CID 114526282
N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694110
N'-[4-[3-(dimethylamino)propoxy]phenyl]propane-1,3-diamine
CID 117097736
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
1-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]ethanamine
CID 107716293
1-[2-(3,4-difluorophenoxy)ethyl]-1-methylhydrazine
CID 82282452
[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]methanamine
CID 82919254
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
4-[3-(dimethylamino)propoxy]-2-propoxyaniline
CID 63678219
3-[4-(2-aminoethyl)-2-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 107692701

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine (CID 114524601) is 3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc(CN)c(F)c1.
What is the InChIKey of 3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is XLXVWQCYDZBXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-15(2)6-3-7-16-11-5-4-10(9-14)12(13)8-11/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of 3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine?
3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 226.29 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 114524601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).