1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol

C17H23N3O3 — CID 150763746

IUPAC1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
SMILESNc1cccc(OCC(O)CNCCOc2ccccc2)c1N
InChIInChI=1S/C17H23N3O3/c18-15-7-4-8-16(17(15)19)23-12-13(21)11-20-9-10-22-14-5-2-1-3-6-14/h1-8,13,20-21H,9-12,18-19H2
InChIKeyJYJKMSCMJHTHSF-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.26
Rot. Bonds9

About 1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol

1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol (PubChem CID 150763746) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
PubChem CID150763746
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
SMILESNc1cccc(OCC(O)CNCCOc2ccccc2)c1N
InChIInChI=1S/C17H23N3O3/c18-15-7-4-8-16(17(15)19)23-12-13(21)11-20-9-10-22-14-5-2-1-3-6-14/h1-8,13,20-21H,9-12,18-19H2
InChIKeyJYJKMSCMJHTHSF-UHFFFAOYSA-N
XLogP1.26
TPSA102.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 57317823
2-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 70440804
1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol
CID 57138530
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
CID 21291609
1-[(1-benzylpiperidin-4-yl)methylamino]-3-(2,3-diaminophenoxy)propan-2-ol
CID 20760339
2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride
CID 54585701
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 159320270
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968
1-[(3-butyl-1,2-benzoxazol-4-yl)oxy]-3-(2-phenoxyethylamino)propan-2-ol
CID 152765974

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol?
The IUPAC name of 1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol (CID 150763746) is 1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol?
The canonical SMILES for 1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol is Nc1cccc(OCC(O)CNCCOc2ccccc2)c1N.
What is the InChIKey of 1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol?
The InChIKey is JYJKMSCMJHTHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c18-15-7-4-8-16(17(15)19)23-12-13(21)11-20-9-10-22-14-5-2-1-3-6-14/h1-8,13,20-21H,9-12,18-19H2.
What are the key properties of 1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol?
1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol has a molecular weight of 317.39 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol is sourced from PubChem (CID 150763746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).