1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol

C25H28FNO — CID 46007253

IUPAC1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol
SMILESCc1ccc(CN(Cc2ccc(F)cc2)CC(O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C25H28FNO/c1-19-8-11-23(20(2)14-19)17-27(16-22-9-12-24(26)13-10-22)18-25(28)15-21-6-4-3-5-7-21/h3-14,25,28H,15-18H2,1-2H3
InChIKeyJOINITSSBQMBFL-UHFFFAOYSA-N
MW377.50 g/mol
LogP5.05
Rot. Bonds8

About 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol

1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol (PubChem CID 46007253) has the molecular formula C25H28FNO and a molecular weight of 377.50 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol
PubChem CID46007253
Molecular FormulaC25H28FNO
Molecular Weight377.50 g/mol
Exact Mass377.22
IUPAC Name1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol
SMILESCc1ccc(CN(Cc2ccc(F)cc2)CC(O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C25H28FNO/c1-19-8-11-23(20(2)14-19)17-27(16-22-9-12-24(26)13-10-22)18-25(28)15-21-6-4-3-5-7-21/h3-14,25,28H,15-18H2,1-2H3
InChIKeyJOINITSSBQMBFL-UHFFFAOYSA-N
XLogP5.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol (CID 46007253) is 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol is Cc1ccc(CN(Cc2ccc(F)cc2)CC(O)Cc2ccccc2)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol?
The InChIKey is JOINITSSBQMBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO/c1-19-8-11-23(20(2)14-19)17-27(16-22-9-12-24(26)13-10-22)18-25(28)15-21-6-4-3-5-7-21/h3-14,25,28H,15-18H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol?
1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 377.50 g/mol, XLogP of 5.05, 8 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]-3-phenylpropan-2-ol is sourced from PubChem (CID 46007253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).