3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol

C18H44N4O5 — CID 91078542

IUPAC3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol
SMILESCC(C)OCC(C)OCCC(O)NCCN.CCOC(O)CCNCCN
InChIInChI=1S/C11H26N2O3.C7H18N2O2/c1-9(2)16-8-10(3)15-7-4-11(14)13-6-5-12;1-2-11-7(10)3-5-9-6-4-8/h9-11,13-14H,4-8,12H2,1-3H3;7,9-10H,2-6,8H2,1H3
InChIKeyGZARKXSDQONUGK-UHFFFAOYSA-N
MW396.57 g/mol
LogP-0.65
Rot. Bonds17

About 3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol

3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol (PubChem CID 91078542) has the molecular formula C18H44N4O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol.

Molecular Properties

Compound Name3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol
PubChem CID91078542
Molecular FormulaC18H44N4O5
Molecular Weight396.57 g/mol
Exact Mass396.33
IUPAC Name3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol
SMILESCC(C)OCC(C)OCCC(O)NCCN.CCOC(O)CCNCCN
InChIInChI=1S/C11H26N2O3.C7H18N2O2/c1-9(2)16-8-10(3)15-7-4-11(14)13-6-5-12;1-2-11-7(10)3-5-9-6-4-8/h9-11,13-14H,4-8,12H2,1-3H3;7,9-10H,2-6,8H2,1H3
InChIKeyGZARKXSDQONUGK-UHFFFAOYSA-N
XLogP-0.65
TPSA144.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol?
The IUPAC name of 3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol (CID 91078542) is 3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol.
What is the SMILES notation for 3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol?
The canonical SMILES for 3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol is CC(C)OCC(C)OCCC(O)NCCN.CCOC(O)CCNCCN.
What is the InChIKey of 3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol?
The InChIKey is GZARKXSDQONUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2O3.C7H18N2O2/c1-9(2)16-8-10(3)15-7-4-11(14)13-6-5-12;1-2-11-7(10)3-5-9-6-4-8/h9-11,13-14H,4-8,12H2,1-3H3;7,9-10H,2-6,8H2,1H3.
What are the key properties of 3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol?
3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol has a molecular weight of 396.57 g/mol, XLogP of -0.65, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)-1-ethoxypropan-1-ol;1-(2-aminoethylamino)-3-(1-propan-2-yloxypropan-2-yloxy)propan-1-ol is sourced from PubChem (CID 91078542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).