1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol

C12H20N2O4 — CID 19834644

IUPAC1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol
SMILESCC(O)COc1ccc(N)c(OCC(C)O)c1N
InChIInChI=1S/C12H20N2O4/c1-7(15)5-17-10-4-3-9(13)12(11(10)14)18-6-8(2)16/h3-4,7-8,15-16H,5-6,13-14H2,1-2H3
InChIKeyMGDVSGDJLANNQI-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.37
Rot. Bonds6

About 1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol

1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol (PubChem CID 19834644) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol
PubChem CID19834644
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol
SMILESCC(O)COc1ccc(N)c(OCC(C)O)c1N
InChIInChI=1S/C12H20N2O4/c1-7(15)5-17-10-4-3-9(13)12(11(10)14)18-6-8(2)16/h3-4,7-8,15-16H,5-6,13-14H2,1-2H3
InChIKeyMGDVSGDJLANNQI-UHFFFAOYSA-N
XLogP0.37
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-hydroxypropoxy)-3-methylphenoxy]propan-2-ol
CID 139797710
1-(4-methoxynaphthalen-1-yl)oxypropan-2-ol
CID 14692873
3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride
CID 19834651
(2S)-1-(2-bromophenoxy)propan-2-ol
CID 106933011
1-[2-(2-hydroxypropoxy)-3-propan-2-ylphenoxy]propan-2-ol
CID 70257294
1-[1-(aminomethyl)naphthalen-2-yl]oxypropan-2-ol
CID 60888861
1-(4-amino-3-methylphenoxy)propan-2-ol;hydrochloride
CID 155822229
1-[4-(2-hydroxypropoxy)-2,3-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 139797694
1-[2-(aminomethyl)-6-methylphenoxy]propan-2-ol
CID 112607256
1-(4-aminonaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 90672310
(2R)-1-(2,5-dichlorophenoxy)propan-2-ol
CID 106933028
1-[2,6-di(propan-2-yl)phenoxy]propan-2-ol
CID 19774059

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol?
The IUPAC name of 1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol (CID 19834644) is 1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol?
The canonical SMILES for 1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol is CC(O)COc1ccc(N)c(OCC(C)O)c1N.
What is the InChIKey of 1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol?
The InChIKey is MGDVSGDJLANNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-7(15)5-17-10-4-3-9(13)12(11(10)14)18-6-8(2)16/h3-4,7-8,15-16H,5-6,13-14H2,1-2H3.
What are the key properties of 1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol?
1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol has a molecular weight of 256.30 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol is sourced from PubChem (CID 19834644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).