2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol

C20H27NO5 — CID 67934224

IUPAC2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol
SMILESCOc1cc(CC(C)NCC(O)c2ccccc2O)cc(OC)c1OC
InChIInChI=1S/C20H27NO5/c1-13(21-12-17(23)15-7-5-6-8-16(15)22)9-14-10-18(24-2)20(26-4)19(11-14)25-3/h5-8,10-11,13,17,21-23H,9,12H2,1-4H3
InChIKeyPUKLXGGXZMGLIS-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.67
Rot. Bonds9

About 2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol

2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol (PubChem CID 67934224) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol.

Molecular Properties

Compound Name2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol
PubChem CID67934224
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol
SMILESCOc1cc(CC(C)NCC(O)c2ccccc2O)cc(OC)c1OC
InChIInChI=1S/C20H27NO5/c1-13(21-12-17(23)15-7-5-6-8-16(15)22)9-14-10-18(24-2)20(26-4)19(11-14)25-3/h5-8,10-11,13,17,21-23H,9,12H2,1-4H3
InChIKeyPUKLXGGXZMGLIS-UHFFFAOYSA-N
XLogP2.67
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-chlorophenyl)propan-2-ylamino]-1-(2-methoxyphenyl)ethanol
CID 18628145
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
(1R)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-1-(3-methylphenyl)ethanol
CID 70005638
4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride
CID 140603503
(1R)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-1-(4-methylphenyl)ethanol
CID 70002975
5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol
CID 146025810
2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide
CID 138398701
2-(propan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 62773539
4-[(2R)-2-(ethylamino)propyl]-2-methoxyphenol
CID 100950888
1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol
CID 123599375
1-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17295818

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol?
The IUPAC name of 2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol (CID 67934224) is 2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol.
What is the SMILES notation for 2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol?
The canonical SMILES for 2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol is COc1cc(CC(C)NCC(O)c2ccccc2O)cc(OC)c1OC.
What is the InChIKey of 2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol?
The InChIKey is PUKLXGGXZMGLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-13(21-12-17(23)15-7-5-6-8-16(15)22)9-14-10-18(24-2)20(26-4)19(11-14)25-3/h5-8,10-11,13,17,21-23H,9,12H2,1-4H3.
What are the key properties of 2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol?
2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol has a molecular weight of 361.44 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]ethyl]phenol is sourced from PubChem (CID 67934224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).