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

C13H31N3O2 — CID 23106300

IUPAC3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol
SMILESCCC(N(C)C)N(CC(O)CO)C(CC)N(C)C
InChIInChI=1S/C13H31N3O2/c1-7-12(14(3)4)16(9-11(18)10-17)13(8-2)15(5)6/h11-13,17-18H,7-10H2,1-6H3
InChIKeyJHXKBUGHFVWYJQ-UHFFFAOYSA-N
MW261.41 g/mol
LogP0.24
Rot. Bonds9

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

3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol (PubChem CID 23106300) has the molecular formula C13H31N3O2 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol
PubChem CID23106300
Molecular FormulaC13H31N3O2
Molecular Weight261.41 g/mol
Exact Mass261.24
IUPAC Name3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol
SMILESCCC(N(C)C)N(CC(O)CO)C(CC)N(C)C
InChIInChI=1S/C13H31N3O2/c1-7-12(14(3)4)16(9-11(18)10-17)13(8-2)15(5)6/h11-13,17-18H,7-10H2,1-6H3
InChIKeyJHXKBUGHFVWYJQ-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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Related Compounds

2-[bis[1-(dimethylamino)propyl]amino]propan-1-ol
CID 118162058
2,2-bis(dimethylamino)ethanol
CID 57031094
3-(diethylamino)propane-1,2-diol;hydrochloride
CID 174870807
barium(2+);ethanol;propane-1,2,3-triol;dichloride
CID 174856715
butane-1,2-diol;methane
CID 158754649
butane-1,2-diol;hydrochloride
CID 141185193
butane-1,2-diol;propane-1,1-diol
CID 87697932
3-[2,2-difluoroethyl(methyl)amino]propane-1,2-diol
CID 115773225
1,2-dihydroxy-3-[methyl(sulfinato)amino]propane
CID 91491359
N-(2,3-dihydroxypropyl)-N-methylcarbamoyl iodide
CID 154525602
3-[2,2-dimethylpropyl(methyl)amino]propane-1,2-diol
CID 58066210
butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol
CID 160827501

Frequently Asked Questions

What is the IUPAC name of 3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol?
The IUPAC name of 3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol (CID 23106300) is 3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol is CCC(N(C)C)N(CC(O)CO)C(CC)N(C)C.
What is the InChIKey of 3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol?
The InChIKey is JHXKBUGHFVWYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N3O2/c1-7-12(14(3)4)16(9-11(18)10-17)13(8-2)15(5)6/h11-13,17-18H,7-10H2,1-6H3.
What are the key properties of 3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol?
3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-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 3-[bis[1-(dimethylamino)propyl]amino]propane-1,2-diol is sourced from PubChem (CID 23106300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).