1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol

C23H30F2N2O3 — CID 171442383

IUPAC1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol
SMILESCOc1ccc(CNCCc2ccccc2F)c(OCC(O)CN2CC[C@@H](F)C2)c1
InChIInChI=1S/C23H30F2N2O3/c1-29-21-7-6-18(13-26-10-8-17-4-2-3-5-22(17)25)23(12-21)30-16-20(28)15-27-11-9-19(24)14-27/h2-7,12,19-20,26,28H,8-11,13-16H2,1H3/t19-,20?/m1/s1
InChIKeySGRXVHBRQNTMEF-FIWHBWSRSA-N
MW420.50 g/mol
LogP2.95
Rot. Bonds11

About 1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol

1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol (PubChem CID 171442383) has the molecular formula C23H30F2N2O3 and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol
PubChem CID171442383
Molecular FormulaC23H30F2N2O3
Molecular Weight420.50 g/mol
Exact Mass420.22
IUPAC Name1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol
SMILESCOc1ccc(CNCCc2ccccc2F)c(OCC(O)CN2CC[C@@H](F)C2)c1
InChIInChI=1S/C23H30F2N2O3/c1-29-21-7-6-18(13-26-10-8-17-4-2-3-5-22(17)25)23(12-21)30-16-20(28)15-27-11-9-19(24)14-27/h2-7,12,19-20,26,28H,8-11,13-16H2,1H3/t19-,20?/m1/s1
InChIKeySGRXVHBRQNTMEF-FIWHBWSRSA-N
XLogP2.95
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-3-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 26395367
1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 45216069
1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45234542
2-(2-fluorophenyl)ethyl-[[2-[(2R)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]-4-methoxyphenyl]methyl]azanium
CID 171442461
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
CID 42453450
1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45182134
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45250857
1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45200306
1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45201245
ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 45213843

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol (CID 171442383) is 1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol is COc1ccc(CNCCc2ccccc2F)c(OCC(O)CN2CC[C@@H](F)C2)c1.
What is the InChIKey of 1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol?
The InChIKey is SGRXVHBRQNTMEF-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H30F2N2O3/c1-29-21-7-6-18(13-26-10-8-17-4-2-3-5-22(17)25)23(12-21)30-16-20(28)15-27-11-9-19(24)14-27/h2-7,12,19-20,26,28H,8-11,13-16H2,1H3/t19-,20?/m1/s1.
What are the key properties of 1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol?
1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol has a molecular weight of 420.50 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 171442383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).