1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol

C8H20N2O2 — CID 91283732

IUPAC1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol
SMILESCCNC(CC)(C(C)O)C(N)O
InChIInChI=1S/C8H20N2O2/c1-4-8(6(3)11,7(9)12)10-5-2/h6-7,10-12H,4-5,9H2,1-3H3
InChIKeyQHQBMRSXCVBFGN-UHFFFAOYSA-N
MW176.26 g/mol
LogP-0.60
Rot. Bonds5

About 1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol

1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol (PubChem CID 91283732) has the molecular formula C8H20N2O2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol.

Molecular Properties

Compound Name1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol
PubChem CID91283732
Molecular FormulaC8H20N2O2
Molecular Weight176.26 g/mol
Exact Mass176.15
IUPAC Name1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol
SMILESCCNC(CC)(C(C)O)C(N)O
InChIInChI=1S/C8H20N2O2/c1-4-8(6(3)11,7(9)12)10-5-2/h6-7,10-12H,4-5,9H2,1-3H3
InChIKeyQHQBMRSXCVBFGN-UHFFFAOYSA-N
XLogP-0.60
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-ethyl-2-(ethylamino)butane-1,3-diol?
The IUPAC name of 1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol (CID 91283732) is 1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol.
What is the SMILES notation for 1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol?
The canonical SMILES for 1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol is CCNC(CC)(C(C)O)C(N)O.
What is the InChIKey of 1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol?
The InChIKey is QHQBMRSXCVBFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O2/c1-4-8(6(3)11,7(9)12)10-5-2/h6-7,10-12H,4-5,9H2,1-3H3.
What are the key properties of 1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol?
1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol has a molecular weight of 176.26 g/mol, XLogP of -0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-ethyl-2-(ethylamino)butane-1,3-diol is sourced from PubChem (CID 91283732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).