1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol

C14H25N3O2 — CID 20513310

IUPAC1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1cc(C)c(C)c(N)c1N
InChIInChI=1S/C14H25N3O2/c1-4-5-17-7-11(18)8-19-12-6-9(2)10(3)13(15)14(12)16/h6,11,17-18H,4-5,7-8,15-16H2,1-3H3
InChIKeyRILMODFNYBAGAQ-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.21
Rot. Bonds7

About 1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol

1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol (PubChem CID 20513310) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol
PubChem CID20513310
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1cc(C)c(C)c(N)c1N
InChIInChI=1S/C14H25N3O2/c1-4-5-17-7-11(18)8-19-12-6-9(2)10(3)13(15)14(12)16/h6,11,17-18H,4-5,7-8,15-16H2,1-3H3
InChIKeyRILMODFNYBAGAQ-UHFFFAOYSA-N
XLogP1.21
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butylamino)-3-(2,3-diamino-4,5-dimethylphenoxy)propan-2-ol
CID 20513342
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 43166275
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 57317823
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol
CID 57138530

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol (CID 20513310) is 1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol is CCCNCC(O)COc1cc(C)c(C)c(N)c1N.
What is the InChIKey of 1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol?
The InChIKey is RILMODFNYBAGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-4-5-17-7-11(18)8-19-12-6-9(2)10(3)13(15)14(12)16/h6,11,17-18H,4-5,7-8,15-16H2,1-3H3.
What are the key properties of 1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol?
1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol has a molecular weight of 267.37 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 20513310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).