1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol

C21H29NO5S — CID 22766044

IUPAC1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
SMILESCc1ccc(OCCNCC(O)COc2ccc(S(C)(=O)=O)c(C)c2)cc1C
InChIInChI=1S/C21H29NO5S/c1-15-5-6-19(11-16(15)2)26-10-9-22-13-18(23)14-27-20-7-8-21(17(3)12-20)28(4,24)25/h5-8,11-12,18,22-23H,9-10,13-14H2,1-4H3
InChIKeyRTJBWWMBZZZNSW-UHFFFAOYSA-N
MW407.53 g/mol
LogP2.42
Rot. Bonds10

About 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol

1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol (PubChem CID 22766044) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
PubChem CID22766044
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
SMILESCc1ccc(OCCNCC(O)COc2ccc(S(C)(=O)=O)c(C)c2)cc1C
InChIInChI=1S/C21H29NO5S/c1-15-5-6-19(11-16(15)2)26-10-9-22-13-18(23)14-27-20-7-8-21(17(3)12-20)28(4,24)25/h5-8,11-12,18,22-23H,9-10,13-14H2,1-4H3
InChIKeyRTJBWWMBZZZNSW-UHFFFAOYSA-N
XLogP2.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopentylamino)-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
CID 22766012
4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol
CID 70614360
1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 22766037
(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39372938
1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
CID 60633816
1-(cyclopentylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 2967956
1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585716
(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1362683
4-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethoxy]benzamide
CID 110169427
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol
CID 13300927
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol (CID 22766044) is 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol is Cc1ccc(OCCNCC(O)COc2ccc(S(C)(=O)=O)c(C)c2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol?
The InChIKey is RTJBWWMBZZZNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-15-5-6-19(11-16(15)2)26-10-9-22-13-18(23)14-27-20-7-8-21(17(3)12-20)28(4,24)25/h5-8,11-12,18,22-23H,9-10,13-14H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol?
1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 407.53 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 22766044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).