1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol

C22H28FNO — CID 46007256

IUPAC1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(C)cc1C
InChIInChI=1S/C22H28FNO/c1-4-5-6-22(25)16-24(14-19-8-11-21(23)12-9-19)15-20-10-7-17(2)13-18(20)3/h4,7-13,22,25H,1,5-6,14-16H2,2-3H3
InChIKeyYYZDSJJJGKQNBG-UHFFFAOYSA-N
MW341.47 g/mol
LogP4.77
Rot. Bonds9

About 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol

1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol (PubChem CID 46007256) has the molecular formula C22H28FNO and a molecular weight of 341.47 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol
PubChem CID46007256
Molecular FormulaC22H28FNO
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC Name1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(C)cc1C
InChIInChI=1S/C22H28FNO/c1-4-5-6-22(25)16-24(14-19-8-11-21(23)12-9-19)15-20-10-7-17(2)13-18(20)3/h4,7-13,22,25H,1,5-6,14-16H2,2-3H3
InChIKeyYYZDSJJJGKQNBG-UHFFFAOYSA-N
XLogP4.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol (CID 46007256) is 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(C)cc1C.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol?
The InChIKey is YYZDSJJJGKQNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO/c1-4-5-6-22(25)16-24(14-19-8-11-21(23)12-9-19)15-20-10-7-17(2)13-18(20)3/h4,7-13,22,25H,1,5-6,14-16H2,2-3H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol?
1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol has a molecular weight of 341.47 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 46007256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).