1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride

C21H24Cl2FN3O2 — CID 138961365

IUPAC1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
SMILESCl.Cn1ccnc1C(NCC(O)COCc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C21H23ClFN3O2.ClH/c1-26-10-9-24-21(26)20(16-3-2-4-18(23)11-16)25-12-19(27)14-28-13-15-5-7-17(22)8-6-15;/h2-11,19-20,25,27H,12-14H2,1H3;1H
InChIKeyNXUFPGSKFZMXCT-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.89
Rot. Bonds9

About 1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride

1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride (PubChem CID 138961365) has the molecular formula C21H24Cl2FN3O2 and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
PubChem CID138961365
Molecular FormulaC21H24Cl2FN3O2
Molecular Weight440.35 g/mol
Exact Mass439.12
IUPAC Name1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
SMILESCl.Cn1ccnc1C(NCC(O)COCc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C21H23ClFN3O2.ClH/c1-26-10-9-24-21(26)20(16-3-2-4-18(23)11-16)25-12-19(27)14-28-13-15-5-7-17(22)8-6-15;/h2-11,19-20,25,27H,12-14H2,1H3;1H
InChIKeyNXUFPGSKFZMXCT-UHFFFAOYSA-N
XLogP3.89
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
CID 138961277
1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 138961359
1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
CID 110022496
2-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17403799
1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138961351
1-(4-fluorophenyl)-2-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]ethanol
CID 110883509
1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
CID 138961354
1-(4-ethylphenoxy)-3-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride
CID 138959248
(2R)-2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 40952493
(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
2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953006

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride (CID 138961365) is 1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride is Cl.Cn1ccnc1C(NCC(O)COCc1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride?
The InChIKey is NXUFPGSKFZMXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2.ClH/c1-26-10-9-24-21(26)20(16-3-2-4-18(23)11-16)25-12-19(27)14-28-13-15-5-7-17(22)8-6-15;/h2-11,19-20,25,27H,12-14H2,1H3;1H.
What are the key properties of 1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride?
1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride has a molecular weight of 440.35 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxy]-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 138961365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).