2-(2-aminoethyl)butane-1,4-diol

C6H15NO2 — CID 87770529

IUPAC2-(2-aminoethyl)butane-1,4-diol
SMILESNCCC(CO)CCO
InChIInChI=1S/C6H15NO2/c7-3-1-6(5-9)2-4-8/h6,8-9H,1-5,7H2
InChIKeyWOXNREIFRRHAEP-UHFFFAOYSA-N
MW133.19 g/mol
LogP-0.67
Rot. Bonds5

About 2-(2-aminoethyl)butane-1,4-diol

2-(2-aminoethyl)butane-1,4-diol (PubChem CID 87770529) has the molecular formula C6H15NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-(2-aminoethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(2-aminoethyl)butane-1,4-diol
PubChem CID87770529
Molecular FormulaC6H15NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Name2-(2-aminoethyl)butane-1,4-diol
SMILESNCCC(CO)CCO
InChIInChI=1S/C6H15NO2/c7-3-1-6(5-9)2-4-8/h6,8-9H,1-5,7H2
InChIKeyWOXNREIFRRHAEP-UHFFFAOYSA-N
XLogP-0.67
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)butane-1,4-diol?
The IUPAC name of 2-(2-aminoethyl)butane-1,4-diol (CID 87770529) is 2-(2-aminoethyl)butane-1,4-diol.
What is the SMILES notation for 2-(2-aminoethyl)butane-1,4-diol?
The canonical SMILES for 2-(2-aminoethyl)butane-1,4-diol is NCCC(CO)CCO.
What is the InChIKey of 2-(2-aminoethyl)butane-1,4-diol?
The InChIKey is WOXNREIFRRHAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2/c7-3-1-6(5-9)2-4-8/h6,8-9H,1-5,7H2.
What are the key properties of 2-(2-aminoethyl)butane-1,4-diol?
2-(2-aminoethyl)butane-1,4-diol has a molecular weight of 133.19 g/mol, XLogP of -0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)butane-1,4-diol is sourced from PubChem (CID 87770529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).