2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol

C13H31N3O2 — CID 23106305

IUPAC2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol
SMILESCCC(N(C)C)N(C(CO)CO)C(CC)N(C)C
InChIInChI=1S/C13H31N3O2/c1-7-12(14(3)4)16(11(9-17)10-18)13(8-2)15(5)6/h11-13,17-18H,7-10H2,1-6H3
InChIKeyGYPJAPWNNLIASY-UHFFFAOYSA-N
MW261.41 g/mol
LogP0.24
Rot. Bonds9

About 2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol

2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol (PubChem CID 23106305) has the molecular formula C13H31N3O2 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol
PubChem CID23106305
Molecular FormulaC13H31N3O2
Molecular Weight261.41 g/mol
Exact Mass261.24
IUPAC Name2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol
SMILESCCC(N(C)C)N(C(CO)CO)C(CC)N(C)C
InChIInChI=1S/C13H31N3O2/c1-7-12(14(3)4)16(11(9-17)10-18)13(8-2)15(5)6/h11-13,17-18H,7-10H2,1-6H3
InChIKeyGYPJAPWNNLIASY-UHFFFAOYSA-N
XLogP0.24
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol?
The IUPAC name of 2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol (CID 23106305) is 2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol is CCC(N(C)C)N(C(CO)CO)C(CC)N(C)C.
What is the InChIKey of 2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol?
The InChIKey is GYPJAPWNNLIASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N3O2/c1-7-12(14(3)4)16(11(9-17)10-18)13(8-2)15(5)6/h11-13,17-18H,7-10H2,1-6H3.
What are the key properties of 2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol?
2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol has a molecular weight of 261.41 g/mol, XLogP of 0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[1-(dimethylamino)propyl]amino]propane-1,3-diol is sourced from PubChem (CID 23106305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).