1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol

C30H46N2O4 — CID 70641431

IUPAC1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CNC1(C)CCC(C(C)(C)NCC(O)COc2ccccc2C)CC1
InChIInChI=1S/C30H46N2O4/c1-22-10-6-8-12-27(22)35-20-25(33)18-31-29(3,4)24-14-16-30(5,17-15-24)32-19-26(34)21-36-28-13-9-7-11-23(28)2/h6-13,24-26,31-34H,14-21H2,1-5H3
InChIKeyLWFYAZAPDZOEJE-UHFFFAOYSA-N
MW498.71 g/mol
LogP4.39
Rot. Bonds13

About 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol

1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 70641431) has the molecular formula C30H46N2O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID70641431
Molecular FormulaC30H46N2O4
Molecular Weight498.71 g/mol
Exact Mass498.35
IUPAC Name1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CNC1(C)CCC(C(C)(C)NCC(O)COc2ccccc2C)CC1
InChIInChI=1S/C30H46N2O4/c1-22-10-6-8-12-27(22)35-20-25(33)18-31-29(3,4)24-14-16-30(5,17-15-24)32-19-26(34)21-36-28-13-9-7-11-23(28)2/h6-13,24-26,31-34H,14-21H2,1-5H3
InChIKeyLWFYAZAPDZOEJE-UHFFFAOYSA-N
XLogP4.39
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-(2-methoxyphenoxy)-3-[(1-methylcyclopropyl)amino]propan-2-ol
CID 113485421
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
1-(4-bromophenoxy)-3-(2-cyclopropylpropan-2-ylamino)propan-2-ol
CID 104577850
1-(2-methylphenoxy)-3-[(2-methyl-1-thiophen-2-ylpropan-2-yl)amino]propan-2-ol
CID 13096685
1-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 115454706
1-[(2,4-dimethylcyclohexyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 63995477
1-(2-methylphenoxy)-3-[(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 60900276
(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7830763
1-(2,2-dimethylhydrazinyl)-3-(2-methylphenoxy)propan-2-ol
CID 83014355
1-(2-methylphenoxy)-3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propan-2-ol
CID 103714693
4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride
CID 158966364

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 70641431) is 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)CNC1(C)CCC(C(C)(C)NCC(O)COc2ccccc2C)CC1.
What is the InChIKey of 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is LWFYAZAPDZOEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O4/c1-22-10-6-8-12-27(22)35-20-25(33)18-31-29(3,4)24-14-16-30(5,17-15-24)32-19-26(34)21-36-28-13-9-7-11-23(28)2/h6-13,24-26,31-34H,14-21H2,1-5H3.
What are the key properties of 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol?
1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 498.71 g/mol, XLogP of 4.39, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 70641431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).