(2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C24H34N2O3 — CID 26390841

IUPAC(2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1cc(CNCCc2ccccc2C)ccc1OC[C@H](O)CN1CCCC1
InChIInChI=1S/C24H34N2O3/c1-19-7-3-4-8-21(19)11-12-25-16-20-9-10-23(24(15-20)28-2)29-18-22(27)17-26-13-5-6-14-26/h3-4,7-10,15,22,25,27H,5-6,11-14,16-18H2,1-2H3/t22-/m1/s1
InChIKeyYMHRQXCUQFQOJL-JOCHJYFZSA-N
MW398.55 g/mol
LogP3.17
Rot. Bonds11

About (2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

(2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 26390841) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID26390841
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1cc(CNCCc2ccccc2C)ccc1OC[C@H](O)CN1CCCC1
InChIInChI=1S/C24H34N2O3/c1-19-7-3-4-8-21(19)11-12-25-16-20-9-10-23(24(15-20)28-2)29-18-22(27)17-26-13-5-6-14-26/h3-4,7-10,15,22,25,27H,5-6,11-14,16-18H2,1-2H3/t22-/m1/s1
InChIKeyYMHRQXCUQFQOJL-JOCHJYFZSA-N
XLogP3.17
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.17
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-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245131
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
4-[2-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]phenol
CID 45226282
1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245076
1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 45216069
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 26390841) is (2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is COc1cc(CNCCc2ccccc2C)ccc1OC[C@H](O)CN1CCCC1.
What is the InChIKey of (2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is YMHRQXCUQFQOJL-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-19-7-3-4-8-21(19)11-12-25-16-20-9-10-23(24(15-20)28-2)29-18-22(27)17-26-13-5-6-14-26/h3-4,7-10,15,22,25,27H,5-6,11-14,16-18H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
(2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 398.55 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 26390841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).