3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol

C9H23N3O3 — CID 19438525

IUPAC3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol
SMILESNCCNCC(N)CCOCC(O)CO
InChIInChI=1S/C9H23N3O3/c10-2-3-12-5-8(11)1-4-15-7-9(14)6-13/h8-9,12-14H,1-7,10-11H2
InChIKeyXFRKBDHEVMBLTC-UHFFFAOYSA-N
MW221.30 g/mol
LogP-2.38
Rot. Bonds10

About 3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol

3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol (PubChem CID 19438525) has the molecular formula C9H23N3O3 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol
PubChem CID19438525
Molecular FormulaC9H23N3O3
Molecular Weight221.30 g/mol
Exact Mass221.17
IUPAC Name3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol
SMILESNCCNCC(N)CCOCC(O)CO
InChIInChI=1S/C9H23N3O3/c10-2-3-12-5-8(11)1-4-15-7-9(14)6-13/h8-9,12-14H,1-7,10-11H2
InChIKeyXFRKBDHEVMBLTC-UHFFFAOYSA-N
XLogP-2.38
TPSA113.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-2.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol?
The IUPAC name of 3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol (CID 19438525) is 3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol is NCCNCC(N)CCOCC(O)CO.
What is the InChIKey of 3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol?
The InChIKey is XFRKBDHEVMBLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N3O3/c10-2-3-12-5-8(11)1-4-15-7-9(14)6-13/h8-9,12-14H,1-7,10-11H2.
What are the key properties of 3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol?
3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol has a molecular weight of 221.30 g/mol, XLogP of -2.38, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(2-aminoethylamino)butoxy]propane-1,2-diol is sourced from PubChem (CID 19438525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).