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

C6H15NO2 — CID 23009868

IUPAC2-(2-aminoethyl)butane-1,3-diol
SMILESCC(O)C(CO)CCN
InChIInChI=1S/C6H15NO2/c1-5(9)6(4-8)2-3-7/h5-6,8-9H,2-4,7H2,1H3
InChIKeyLHOCYKZHXXQQCH-UHFFFAOYSA-N
MW133.19 g/mol
LogP-0.68
Rot. Bonds4

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

2-(2-aminoethyl)butane-1,3-diol (PubChem CID 23009868) has the molecular formula C6H15NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-(2-aminoethyl)butane-1,3-diol.

Molecular Properties

Compound Name2-(2-aminoethyl)butane-1,3-diol
PubChem CID23009868
Molecular FormulaC6H15NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Name2-(2-aminoethyl)butane-1,3-diol
SMILESCC(O)C(CO)CCN
InChIInChI=1S/C6H15NO2/c1-5(9)6(4-8)2-3-7/h5-6,8-9H,2-4,7H2,1H3
InChIKeyLHOCYKZHXXQQCH-UHFFFAOYSA-N
XLogP-0.68
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 5-0.68
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-1,3-diol?
The IUPAC name of 2-(2-aminoethyl)butane-1,3-diol (CID 23009868) is 2-(2-aminoethyl)butane-1,3-diol.
What is the SMILES notation for 2-(2-aminoethyl)butane-1,3-diol?
The canonical SMILES for 2-(2-aminoethyl)butane-1,3-diol is CC(O)C(CO)CCN.
What is the InChIKey of 2-(2-aminoethyl)butane-1,3-diol?
The InChIKey is LHOCYKZHXXQQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2/c1-5(9)6(4-8)2-3-7/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 2-(2-aminoethyl)butane-1,3-diol?
2-(2-aminoethyl)butane-1,3-diol has a molecular weight of 133.19 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)butane-1,3-diol is sourced from PubChem (CID 23009868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).