(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol

C23H33NO4 — CID 2293480

IUPAC(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
SMILESCOc1ccc(CCNC[C@@H](O)COc2cc(C)ccc2C(C)C)cc1OC
InChIInChI=1S/C23H33NO4/c1-16(2)20-8-6-17(3)12-22(20)28-15-19(25)14-24-11-10-18-7-9-21(26-4)23(13-18)27-5/h6-9,12-13,16,19,24-25H,10-11,14-15H2,1-5H3/t19-/m1/s1
InChIKeyXRKHYVZOIUTCBD-LJQANCHMSA-N
MW387.52 g/mol
LogP3.71
Rot. Bonds11

About (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol

(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 2293480) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
PubChem CID2293480
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
SMILESCOc1ccc(CCNC[C@@H](O)COc2cc(C)ccc2C(C)C)cc1OC
InChIInChI=1S/C23H33NO4/c1-16(2)20-8-6-17(3)12-22(20)28-15-19(25)14-24-11-10-18-7-9-21(26-4)23(13-18)27-5/h6-9,12-13,16,19,24-25H,10-11,14-15H2,1-5H3/t19-/m1/s1
InChIKeyXRKHYVZOIUTCBD-LJQANCHMSA-N
XLogP3.71
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.71
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

(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
1-(2-hydroxyethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
CID 18593413
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
1-(2-methoxy-4-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115475920
(2R)-1-(methylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 41300592
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133186748
7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride
CID 75366065
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
2-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]ethanamine
CID 20992244
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol (CID 2293480) is (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol is COc1ccc(CCNC[C@@H](O)COc2cc(C)ccc2C(C)C)cc1OC.
What is the InChIKey of (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is XRKHYVZOIUTCBD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H33NO4/c1-16(2)20-8-6-17(3)12-22(20)28-15-19(25)14-24-11-10-18-7-9-21(26-4)23(13-18)27-5/h6-9,12-13,16,19,24-25H,10-11,14-15H2,1-5H3/t19-/m1/s1.
What are the key properties of (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 387.52 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 2293480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).