1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol

C17H25F2NO2 — CID 24713480

IUPAC1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(CCCOC)Cc1ccc(F)cc1F
InChIInChI=1S/C17H25F2NO2/c1-3-4-6-16(21)13-20(9-5-10-22-2)12-14-7-8-15(18)11-17(14)19/h3,7-8,11,16,21H,1,4-6,9-10,12-13H2,2H3
InChIKeyUACOBKLYZITDAB-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.13
Rot. Bonds11

About 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol

1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol (PubChem CID 24713480) has the molecular formula C17H25F2NO2 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
PubChem CID24713480
Molecular FormulaC17H25F2NO2
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(CCCOC)Cc1ccc(F)cc1F
InChIInChI=1S/C17H25F2NO2/c1-3-4-6-16(21)13-20(9-5-10-22-2)12-14-7-8-15(18)11-17(14)19/h3,7-8,11,16,21H,1,4-6,9-10,12-13H2,2H3
InChIKeyUACOBKLYZITDAB-UHFFFAOYSA-N
XLogP3.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol (CID 24713480) is 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol is C=CCCC(O)CN(CCCOC)Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
The InChIKey is UACOBKLYZITDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO2/c1-3-4-6-16(21)13-20(9-5-10-22-2)12-14-7-8-15(18)11-17(14)19/h3,7-8,11,16,21H,1,4-6,9-10,12-13H2,2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol?
1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol has a molecular weight of 313.39 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 24713480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).