(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol

C21H29NO4 — CID 8017015

IUPAC(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCOc1ccc(CCNC[C@H](O)COc2c(C)cccc2C)cc1OC
InChIInChI=1S/C21H29NO4/c1-15-6-5-7-16(2)21(15)26-14-18(23)13-22-11-10-17-8-9-19(24-3)20(12-17)25-4/h5-9,12,18,22-23H,10-11,13-14H2,1-4H3/t18-/m0/s1
InChIKeyOXGMHVQJBSWRNK-SFHVURJKSA-N
MW359.47 g/mol
LogP2.89
Rot. Bonds10

About (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol

(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol (PubChem CID 8017015) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
PubChem CID8017015
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCOc1ccc(CCNC[C@H](O)COc2c(C)cccc2C)cc1OC
InChIInChI=1S/C21H29NO4/c1-15-6-5-7-16(2)21(15)26-14-18(23)13-22-11-10-17-8-9-19(24-3)20(12-17)25-4/h5-9,12,18,22-23H,10-11,13-14H2,1-4H3/t18-/m0/s1
InChIKeyOXGMHVQJBSWRNK-SFHVURJKSA-N
XLogP2.89
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.89
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
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 8017012
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
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-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980
1-(2,6-dimethylphenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633561
1-(2,6-dimethylphenoxy)-3-(4-methoxybutylamino)propan-2-ol
CID 60969294
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol (CID 8017015) is (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol is COc1ccc(CCNC[C@H](O)COc2c(C)cccc2C)cc1OC.
What is the InChIKey of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol?
The InChIKey is OXGMHVQJBSWRNK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29NO4/c1-15-6-5-7-16(2)21(15)26-14-18(23)13-22-11-10-17-8-9-19(24-3)20(12-17)25-4/h5-9,12,18,22-23H,10-11,13-14H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol?
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol has a molecular weight of 359.47 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 8017015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).