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

C26H30FNO2 — CID 46007249

IUPAC1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCc1ccc(CN(Cc2ccc(F)cc2)CC(O)COCc2ccccc2)c(C)c1
InChIInChI=1S/C26H30FNO2/c1-20-8-11-24(21(2)14-20)16-28(15-22-9-12-25(27)13-10-22)17-26(29)19-30-18-23-6-4-3-5-7-23/h3-14,26,29H,15-19H2,1-2H3
InChIKeyZUXPGQHKENTAET-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.02
Rot. Bonds10

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

1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 46007249) has the molecular formula C26H30FNO2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID46007249
Molecular FormulaC26H30FNO2
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCc1ccc(CN(Cc2ccc(F)cc2)CC(O)COCc2ccccc2)c(C)c1
InChIInChI=1S/C26H30FNO2/c1-20-8-11-24(21(2)14-20)16-28(15-22-9-12-25(27)13-10-22)17-26(29)19-30-18-23-6-4-3-5-7-23/h3-14,26,29H,15-19H2,1-2H3
InChIKeyZUXPGQHKENTAET-UHFFFAOYSA-N
XLogP5.02
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (CID 46007249) is 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is Cc1ccc(CN(Cc2ccc(F)cc2)CC(O)COCc2ccccc2)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is ZUXPGQHKENTAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO2/c1-20-8-11-24(21(2)14-20)16-28(15-22-9-12-25(27)13-10-22)17-26(29)19-30-18-23-6-4-3-5-7-23/h3-14,26,29H,15-19H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 407.53 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46007249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).