2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine

C21H28FNO — CID 18434923

IUPAC2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine
SMILESCCCNCC(COCc1ccccc1F)c1c(C)cccc1C
InChIInChI=1S/C21H28FNO/c1-4-12-23-13-19(21-16(2)8-7-9-17(21)3)15-24-14-18-10-5-6-11-20(18)22/h5-11,19,23H,4,12-15H2,1-3H3
InChIKeyMAKBOJKWVGOPMS-UHFFFAOYSA-N
MW329.46 g/mol
LogP4.74
Rot. Bonds9

About 2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine

2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine (PubChem CID 18434923) has the molecular formula C21H28FNO and a molecular weight of 329.46 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine
PubChem CID18434923
Molecular FormulaC21H28FNO
Molecular Weight329.46 g/mol
Exact Mass329.22
IUPAC Name2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine
SMILESCCCNCC(COCc1ccccc1F)c1c(C)cccc1C
InChIInChI=1S/C21H28FNO/c1-4-12-23-13-19(21-16(2)8-7-9-17(21)3)15-24-14-18-10-5-6-11-20(18)22/h5-11,19,23H,4,12-15H2,1-3H3
InChIKeyMAKBOJKWVGOPMS-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 54.74
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

4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10047566
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-N-ethyl-2-(4-fluorophenyl)cyclopentanamine
CID 22885691
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-methylcyclopentanamine
CID 22885692
(+/-)-trans-3-(3,5-bis(trifluoromethyl)benzyloxy)-N-methyl-2-phenylcyclopentanamine
CID 44415550
N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine
CID 164625324
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylpiperidine
CID 10364638
4-(3-tert-Butyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10499624
4-Phenyl-4-(2-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10548166
4-Phenyl-4-(3-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10620143
4-(3-tert-Butyl-5-methyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10834119
4-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)-4-phenylazocane
CID 11619202
4-[[3-(2-Methylphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783421

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine?
The IUPAC name of 2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine (CID 18434923) is 2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine?
The canonical SMILES for 2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine is CCCNCC(COCc1ccccc1F)c1c(C)cccc1C.
What is the InChIKey of 2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine?
The InChIKey is MAKBOJKWVGOPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO/c1-4-12-23-13-19(21-16(2)8-7-9-17(21)3)15-24-14-18-10-5-6-11-20(18)22/h5-11,19,23H,4,12-15H2,1-3H3.
What are the key properties of 2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine?
2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine has a molecular weight of 329.46 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]-N-propylpropan-1-amine is sourced from PubChem (CID 18434923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).