1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol

C21H29N3O4 — CID 57138530

IUPAC1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol
SMILESC=CCOc1ccccc1OCCNCC(O)COc1ccc(C)c(N)c1N
InChIInChI=1S/C21H29N3O4/c1-3-11-26-17-6-4-5-7-18(17)27-12-10-24-13-16(25)14-28-19-9-8-15(2)20(22)21(19)23/h3-9,16,24-25H,1,10-14,22-23H2,2H3
InChIKeyMWJAUMKOIPMKFO-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.13
Rot. Bonds12

About 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol

1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol (PubChem CID 57138530) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol
PubChem CID57138530
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol
SMILESC=CCOc1ccccc1OCCNCC(O)COc1ccc(C)c(N)c1N
InChIInChI=1S/C21H29N3O4/c1-3-11-26-17-6-4-5-7-18(17)27-12-10-24-13-16(25)14-28-19-9-8-15(2)20(22)21(19)23/h3-9,16,24-25H,1,10-14,22-23H2,2H3
InChIKeyMWJAUMKOIPMKFO-UHFFFAOYSA-N
XLogP2.13
TPSA111.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]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

2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine
CID 110181612
1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol
CID 20527546
1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 150763746
N-ethyl-2-(2-prop-2-enoxyphenoxy)ethanamine;hydrochloride
CID 6458959
1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 57317823
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-propoxypropan-2-ol
CID 125487777
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 155566405
1-(3-methylbutylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60633605
1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol
CID 20513310
1-[2-(2-methoxyphenoxy)ethylamino]-4-methylpentan-2-ol
CID 107152431
2-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 70440804

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol?
The IUPAC name of 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol (CID 57138530) is 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol?
The canonical SMILES for 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol is C=CCOc1ccccc1OCCNCC(O)COc1ccc(C)c(N)c1N.
What is the InChIKey of 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol?
The InChIKey is MWJAUMKOIPMKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-3-11-26-17-6-4-5-7-18(17)27-12-10-24-13-16(25)14-28-19-9-8-15(2)20(22)21(19)23/h3-9,16,24-25H,1,10-14,22-23H2,2H3.
What are the key properties of 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol?
1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol has a molecular weight of 387.48 g/mol, XLogP of 2.13, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 57138530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).