3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol

C12H20N2O3 — CID 117097595

IUPAC3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol
SMILESNCCCNc1cccc(OCC(O)CO)c1
InChIInChI=1S/C12H20N2O3/c13-5-2-6-14-10-3-1-4-12(7-10)17-9-11(16)8-15/h1,3-4,7,11,14-16H,2,5-6,8-9,13H2
InChIKeyNHQHNAJNDOSVSI-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.18
Rot. Bonds8

About 3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol

3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol (PubChem CID 117097595) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol
PubChem CID117097595
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol
SMILESNCCCNc1cccc(OCC(O)CO)c1
InChIInChI=1S/C12H20N2O3/c13-5-2-6-14-10-3-1-4-12(7-10)17-9-11(16)8-15/h1,3-4,7,11,14-16H,2,5-6,8-9,13H2
InChIKeyNHQHNAJNDOSVSI-UHFFFAOYSA-N
XLogP0.18
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-aminopropylamino)phenoxy]propan-1-ol
CID 117097601
2-[3-(3-aminopropylamino)phenoxy]-N,N-diethylacetamide
CID 117097567
N-butyl-3-(2-methylpropoxy)aniline
CID 54800101
2-[3-(5-aminopentylamino)phenoxy]acetonitrile
CID 59231148
3-(3-butoxyanilino)propane-1,2-diol
CID 168597577
1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3030927
3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
1-(4-fluorophenoxy)-3-(3-methoxyanilino)propan-2-ol
CID 60719805
3-[3-[(1S)-1-hydroxyethyl]phenoxy]propane-1,2-diol
CID 82849501
3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline
CID 54864413

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol?
The IUPAC name of 3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol (CID 117097595) is 3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol is NCCCNc1cccc(OCC(O)CO)c1.
What is the InChIKey of 3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol?
The InChIKey is NHQHNAJNDOSVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c13-5-2-6-14-10-3-1-4-12(7-10)17-9-11(16)8-15/h1,3-4,7,11,14-16H,2,5-6,8-9,13H2.
What are the key properties of 3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol?
3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol has a molecular weight of 240.30 g/mol, XLogP of 0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol is sourced from PubChem (CID 117097595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).