3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol

C13H31N3O4 — CID 19347617

IUPAC3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol
SMILESCCC(NCC(O)CO)N(C)C(CC)NCC(O)CO
InChIInChI=1S/C13H31N3O4/c1-4-12(14-6-10(19)8-17)16(3)13(5-2)15-7-11(20)9-18/h10-15,17-20H,4-9H2,1-3H3
InChIKeySQTDNBZMEIIYGZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP-1.72
Rot. Bonds12

About 3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol

3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol (PubChem CID 19347617) has the molecular formula C13H31N3O4 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol
PubChem CID19347617
Molecular FormulaC13H31N3O4
Molecular Weight293.41 g/mol
Exact Mass293.23
IUPAC Name3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol
SMILESCCC(NCC(O)CO)N(C)C(CC)NCC(O)CO
InChIInChI=1S/C13H31N3O4/c1-4-12(14-6-10(19)8-17)16(3)13(5-2)15-7-11(20)9-18/h10-15,17-20H,4-9H2,1-3H3
InChIKeySQTDNBZMEIIYGZ-UHFFFAOYSA-N
XLogP-1.72
TPSA108.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.41
LogP ≤ 5-1.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(butan-2-ylamino)propane-1,2-diol
CID 61149708
3-(2-methylpentan-3-ylamino)propane-1,2-diol
CID 66177145
(2S)-3-(propan-2-ylamino)propane-1,2-diol
CID 7019748
3-(1-hydroxypropan-2-ylamino)propane-1,2-diol
CID 76891482
(2R)-3-(1-hydroxybutylamino)propane-1,2-diol
CID 156656657
(2S)-3-[(4-hydroxy-3-methylbutan-2-yl)amino]propane-1,2-diol
CID 104865645
1-(1-hydroxypropan-2-ylamino)butan-2-ol
CID 60885826
3-(2-methylbutylamino)propane-1,2-diol
CID 58586490
3-(1-cyclohexylpropylamino)propane-1,2-diol
CID 76943229
butane-1,2-diol;methane
CID 158754649
butane-1,2-diol;hydrochloride
CID 141185193
(2R)-3-[[(2S)-2,3-dihydroxypropyl]amino]propane-1,2-diol
CID 93482173

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol?
The IUPAC name of 3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol (CID 19347617) is 3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol.
What is the SMILES notation for 3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol?
The canonical SMILES for 3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol is CCC(NCC(O)CO)N(C)C(CC)NCC(O)CO.
What is the InChIKey of 3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol?
The InChIKey is SQTDNBZMEIIYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N3O4/c1-4-12(14-6-10(19)8-17)16(3)13(5-2)15-7-11(20)9-18/h10-15,17-20H,4-9H2,1-3H3.
What are the key properties of 3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol?
3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol has a molecular weight of 293.41 g/mol, XLogP of -1.72, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol is sourced from PubChem (CID 19347617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).