3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol

C8H22N4O2 — CID 57308265

IUPAC3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol
SMILESCC(N)(O)C(CO)(CCN)NCCN
InChIInChI=1S/C8H22N4O2/c1-7(11,14)8(6-13,2-3-9)12-5-4-10/h12-14H,2-6,9-11H2,1H3
InChIKeyHWTTXQJLPDAMNL-UHFFFAOYSA-N
MW206.29 g/mol
LogP-2.72
Rot. Bonds7

About 3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol

3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol (PubChem CID 57308265) has the molecular formula C8H22N4O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol.

Molecular Properties

Compound Name3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol
PubChem CID57308265
Molecular FormulaC8H22N4O2
Molecular Weight206.29 g/mol
Exact Mass206.17
IUPAC Name3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol
SMILESCC(N)(O)C(CO)(CCN)NCCN
InChIInChI=1S/C8H22N4O2/c1-7(11,14)8(6-13,2-3-9)12-5-4-10/h12-14H,2-6,9-11H2,1H3
InChIKeyHWTTXQJLPDAMNL-UHFFFAOYSA-N
XLogP-2.72
TPSA130.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500206.29
LogP ≤ 5-2.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 88195925
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CID 88755675
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CID 89762035
CID 89762035
CID 90414405
CID 90414405
CID 91283732
CID 91283732
CID 91526926
CID 91526926
CID 129202275
CID 129202275

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol?
The IUPAC name of 3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol (CID 57308265) is 3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol.
What is the SMILES notation for 3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol?
The canonical SMILES for 3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol is CC(N)(O)C(CO)(CCN)NCCN.
What is the InChIKey of 3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol?
The InChIKey is HWTTXQJLPDAMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22N4O2/c1-7(11,14)8(6-13,2-3-9)12-5-4-10/h12-14H,2-6,9-11H2,1H3.
What are the key properties of 3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol?
3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol has a molecular weight of 206.29 g/mol, XLogP of -2.72, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol is sourced from PubChem (CID 57308265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).