(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C22H31ClN2O3 — CID 42474053

IUPAC(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1ccc(CNCc2ccccc2Cl)cc1OC[C@H](O)CN(C)C(C)C
InChIInChI=1S/C22H31ClN2O3/c1-16(2)25(3)14-19(26)15-28-22-11-17(9-10-21(22)27-4)12-24-13-18-7-5-6-8-20(18)23/h5-11,16,19,24,26H,12-15H2,1-4H3/t19-/m1/s1
InChIKeyBGTPLRYIDYHLEI-LJQANCHMSA-N
MW406.95 g/mol
LogP3.72
Rot. Bonds11

About (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 42474053) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID42474053
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1ccc(CNCc2ccccc2Cl)cc1OC[C@H](O)CN(C)C(C)C
InChIInChI=1S/C22H31ClN2O3/c1-16(2)25(3)14-19(26)15-28-22-11-17(9-10-21(22)27-4)12-24-13-18-7-5-6-8-20(18)23/h5-11,16,19,24,26H,12-15H2,1-4H3/t19-/m1/s1
InChIKeyBGTPLRYIDYHLEI-LJQANCHMSA-N
XLogP3.72
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol with MolForge

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Related Compounds

1-[4-[(1H-indol-4-ylmethylamino)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45201825
(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 25382567
1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45230970
(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42527413
1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45198212
1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45226604
(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42513918
1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45177902
(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25365933
1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45211615
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45230857
(2R)-1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97273502

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 42474053) is (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1ccc(CNCc2ccccc2Cl)cc1OC[C@H](O)CN(C)C(C)C.
What is the InChIKey of (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is BGTPLRYIDYHLEI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-16(2)25(3)14-19(26)15-28-22-11-17(9-10-21(22)27-4)12-24-13-18-7-5-6-8-20(18)23/h5-11,16,19,24,26H,12-15H2,1-4H3/t19-/m1/s1.
What are the key properties of (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 406.95 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 42474053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).