1-amino-2-(2-aminoethylamino)propane-1,3-diol

C5H15N3O2 — CID 91174752

IUPAC1-amino-2-(2-aminoethylamino)propane-1,3-diol
SMILESNCCNC(CO)C(N)O
InChIInChI=1S/C5H15N3O2/c6-1-2-8-4(3-9)5(7)10/h4-5,8-10H,1-3,6-7H2
InChIKeyCNNQTNIBXDHTAQ-UHFFFAOYSA-N
MW149.19 g/mol
LogP-2.83
Rot. Bonds5

About 1-amino-2-(2-aminoethylamino)propane-1,3-diol

1-amino-2-(2-aminoethylamino)propane-1,3-diol (PubChem CID 91174752) has the molecular formula C5H15N3O2 and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-amino-2-(2-aminoethylamino)propane-1,3-diol.

Molecular Properties

Compound Name1-amino-2-(2-aminoethylamino)propane-1,3-diol
PubChem CID91174752
Molecular FormulaC5H15N3O2
Molecular Weight149.19 g/mol
Exact Mass149.12
IUPAC Name1-amino-2-(2-aminoethylamino)propane-1,3-diol
SMILESNCCNC(CO)C(N)O
InChIInChI=1S/C5H15N3O2/c6-1-2-8-4(3-9)5(7)10/h4-5,8-10H,1-3,6-7H2
InChIKeyCNNQTNIBXDHTAQ-UHFFFAOYSA-N
XLogP-2.83
TPSA104.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 5-2.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 1-amino-2-(2-aminoethylamino)propane-1,3-diol?
The IUPAC name of 1-amino-2-(2-aminoethylamino)propane-1,3-diol (CID 91174752) is 1-amino-2-(2-aminoethylamino)propane-1,3-diol.
What is the SMILES notation for 1-amino-2-(2-aminoethylamino)propane-1,3-diol?
The canonical SMILES for 1-amino-2-(2-aminoethylamino)propane-1,3-diol is NCCNC(CO)C(N)O.
What is the InChIKey of 1-amino-2-(2-aminoethylamino)propane-1,3-diol?
The InChIKey is CNNQTNIBXDHTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15N3O2/c6-1-2-8-4(3-9)5(7)10/h4-5,8-10H,1-3,6-7H2.
What are the key properties of 1-amino-2-(2-aminoethylamino)propane-1,3-diol?
1-amino-2-(2-aminoethylamino)propane-1,3-diol has a molecular weight of 149.19 g/mol, XLogP of -2.83, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-aminoethylamino)propane-1,3-diol is sourced from PubChem (CID 91174752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).