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

C20H26FNO — CID 46007894

IUPAC1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol
SMILESCCC(O)CN(Cc1ccc(F)cc1)Cc1cc(C)ccc1C
InChIInChI=1S/C20H26FNO/c1-4-20(23)14-22(12-17-7-9-19(21)10-8-17)13-18-11-15(2)5-6-16(18)3/h5-11,20,23H,4,12-14H2,1-3H3
InChIKeyQEBTVDCOKJVSSA-UHFFFAOYSA-N
MW315.43 g/mol
LogP4.22
Rot. Bonds7

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

1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol (PubChem CID 46007894) has the molecular formula C20H26FNO and a molecular weight of 315.43 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol
PubChem CID46007894
Molecular FormulaC20H26FNO
Molecular Weight315.43 g/mol
Exact Mass315.20
IUPAC Name1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol
SMILESCCC(O)CN(Cc1ccc(F)cc1)Cc1cc(C)ccc1C
InChIInChI=1S/C20H26FNO/c1-4-20(23)14-22(12-17-7-9-19(21)10-8-17)13-18-11-15(2)5-6-16(18)3/h5-11,20,23H,4,12-14H2,1-3H3
InChIKeyQEBTVDCOKJVSSA-UHFFFAOYSA-N
XLogP4.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol (CID 46007894) is 1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol is CCC(O)CN(Cc1ccc(F)cc1)Cc1cc(C)ccc1C.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol?
The InChIKey is QEBTVDCOKJVSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO/c1-4-20(23)14-22(12-17-7-9-19(21)10-8-17)13-18-11-15(2)5-6-16(18)3/h5-11,20,23H,4,12-14H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol?
1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol has a molecular weight of 315.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol is sourced from PubChem (CID 46007894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).