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

C9H23N3O4 — CID 19347621

IUPAC3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol
SMILESCN(CNCC(O)CO)CNCC(O)CO
InChIInChI=1S/C9H23N3O4/c1-12(6-10-2-8(15)4-13)7-11-3-9(16)5-14/h8-11,13-16H,2-7H2,1H3
InChIKeyCKRNDPAVIKEIJO-UHFFFAOYSA-N
MW237.30 g/mol
LogP-3.28
Rot. Bonds10

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

3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol (PubChem CID 19347621) has the molecular formula C9H23N3O4 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol
PubChem CID19347621
Molecular FormulaC9H23N3O4
Molecular Weight237.30 g/mol
Exact Mass237.17
IUPAC Name3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol
SMILESCN(CNCC(O)CO)CNCC(O)CO
InChIInChI=1S/C9H23N3O4/c1-12(6-10-2-8(15)4-13)7-11-3-9(16)5-14/h8-11,13-16H,2-7H2,1H3
InChIKeyCKRNDPAVIKEIJO-UHFFFAOYSA-N
XLogP-3.28
TPSA108.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.30
LogP ≤ 5-3.28
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol?
The IUPAC name of 3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol (CID 19347621) is 3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol?
The canonical SMILES for 3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol is CN(CNCC(O)CO)CNCC(O)CO.
What is the InChIKey of 3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol?
The InChIKey is CKRNDPAVIKEIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N3O4/c1-12(6-10-2-8(15)4-13)7-11-3-9(16)5-14/h8-11,13-16H,2-7H2,1H3.
What are the key properties of 3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol?
3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol has a molecular weight of 237.30 g/mol, XLogP of -3.28, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,3-dihydroxypropylamino)methyl-methylamino]methylamino]propane-1,2-diol is sourced from PubChem (CID 19347621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).