1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride

C22H27ClFN3O2 — CID 138961277

IUPAC1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
SMILESCc1cc(C)cc(OCC(O)CNC(c2cccc(F)c2)c2nccn2C)c1.Cl
InChIInChI=1S/C22H26FN3O2.ClH/c1-15-9-16(2)11-20(10-15)28-14-19(27)13-25-21(22-24-7-8-26(22)3)17-5-4-6-18(23)12-17;/h4-12,19,21,25,27H,13-14H2,1-3H3;1H
InChIKeyHPCCRTSEURAAOR-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.72
Rot. Bonds8

About 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride

1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride (PubChem CID 138961277) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
PubChem CID138961277
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC Name1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
SMILESCc1cc(C)cc(OCC(O)CNC(c2cccc(F)c2)c2nccn2C)c1.Cl
InChIInChI=1S/C22H26FN3O2.ClH/c1-15-9-16(2)11-20(10-15)28-14-19(27)13-25-21(22-24-7-8-26(22)3)17-5-4-6-18(23)12-17;/h4-12,19,21,25,27H,13-14H2,1-3H3;1H
InChIKeyHPCCRTSEURAAOR-UHFFFAOYSA-N
XLogP3.72
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride with MolForge

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Related Compounds

1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 138961359
1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
CID 138961354
1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
CID 110022496
1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
CID 138961365
1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138961351
1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 138959186
1-(4-fluorophenyl)-2-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]ethanol
CID 110883509
1-(4-ethylphenoxy)-3-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
CID 138959248
(1S)-1-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine
CID 92854425
(1R)-1-(3-fluorophenyl)-1-(1-methylimidazol-2-yl)-N-[(4-propan-2-yloxyphenyl)methyl]methanamine
CID 94193697
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 38202466
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride (CID 138961277) is 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride is Cc1cc(C)cc(OCC(O)CNC(c2cccc(F)c2)c2nccn2C)c1.Cl.
What is the InChIKey of 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride?
The InChIKey is HPCCRTSEURAAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2.ClH/c1-15-9-16(2)11-20(10-15)28-14-19(27)13-25-21(22-24-7-8-26(22)3)17-5-4-6-18(23)12-17;/h4-12,19,21,25,27H,13-14H2,1-3H3;1H.
What are the key properties of 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride?
1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 138961277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).