1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol

C21H47N3O4 — CID 173209814

IUPAC1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol
SMILESCC(O)CNCC(C)O.CCCN(C=CCN(CCC)CC(C)O)CC(C)O
InChIInChI=1S/C15H32N2O2.C6H15NO2/c1-5-8-16(12-14(3)18)10-7-11-17(9-6-2)13-15(4)19;1-5(8)3-7-4-6(2)9/h7,10,14-15,18-19H,5-6,8-9,11-13H2,1-4H3;5-9H,3-4H2,1-2H3
InChIKeyGJSXTHTZHHUDRH-UHFFFAOYSA-N
MW405.62 g/mol
LogP1.02
Rot. Bonds15

About 1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol

1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol (PubChem CID 173209814) has the molecular formula C21H47N3O4 and a molecular weight of 405.62 g/mol. Its IUPAC name is 1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol
PubChem CID173209814
Molecular FormulaC21H47N3O4
Molecular Weight405.62 g/mol
Exact Mass405.36
IUPAC Name1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol
SMILESCC(O)CNCC(C)O.CCCN(C=CCN(CCC)CC(C)O)CC(C)O
InChIInChI=1S/C15H32N2O2.C6H15NO2/c1-5-8-16(12-14(3)18)10-7-11-17(9-6-2)13-15(4)19;1-5(8)3-7-4-6(2)9/h7,10,14-15,18-19H,5-6,8-9,11-13H2,1-4H3;5-9H,3-4H2,1-2H3
InChIKeyGJSXTHTZHHUDRH-UHFFFAOYSA-N
XLogP1.02
TPSA99.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.62
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol?
The IUPAC name of 1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol (CID 173209814) is 1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol.
What is the SMILES notation for 1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol?
The canonical SMILES for 1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol is CC(O)CNCC(C)O.CCCN(C=CCN(CCC)CC(C)O)CC(C)O.
What is the InChIKey of 1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol?
The InChIKey is GJSXTHTZHHUDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2.C6H15NO2/c1-5-8-16(12-14(3)18)10-7-11-17(9-6-2)13-15(4)19;1-5(8)3-7-4-6(2)9/h7,10,14-15,18-19H,5-6,8-9,11-13H2,1-4H3;5-9H,3-4H2,1-2H3.
What are the key properties of 1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol?
1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol has a molecular weight of 405.62 g/mol, XLogP of 1.02, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropylamino)propan-2-ol;1-[3-[2-hydroxypropyl(propyl)amino]prop-2-enyl-propylamino]propan-2-ol is sourced from PubChem (CID 173209814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).