3-(2-aminoethyl)pentane-2,4-diol

C7H17NO2 — CID 87126561

IUPAC3-(2-aminoethyl)pentane-2,4-diol
SMILESCC(O)C(CCN)C(C)O
InChIInChI=1S/C7H17NO2/c1-5(9)7(3-4-8)6(2)10/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyIYJRAAPRGYKWHP-UHFFFAOYSA-N
MW147.22 g/mol
LogP-0.29
Rot. Bonds4

About 3-(2-aminoethyl)pentane-2,4-diol

3-(2-aminoethyl)pentane-2,4-diol (PubChem CID 87126561) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is 3-(2-aminoethyl)pentane-2,4-diol.

Molecular Properties

Compound Name3-(2-aminoethyl)pentane-2,4-diol
PubChem CID87126561
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name3-(2-aminoethyl)pentane-2,4-diol
SMILESCC(O)C(CCN)C(C)O
InChIInChI=1S/C7H17NO2/c1-5(9)7(3-4-8)6(2)10/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyIYJRAAPRGYKWHP-UHFFFAOYSA-N
XLogP-0.29
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)pentane-2,4-diol?
The IUPAC name of 3-(2-aminoethyl)pentane-2,4-diol (CID 87126561) is 3-(2-aminoethyl)pentane-2,4-diol.
What is the SMILES notation for 3-(2-aminoethyl)pentane-2,4-diol?
The canonical SMILES for 3-(2-aminoethyl)pentane-2,4-diol is CC(O)C(CCN)C(C)O.
What is the InChIKey of 3-(2-aminoethyl)pentane-2,4-diol?
The InChIKey is IYJRAAPRGYKWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2/c1-5(9)7(3-4-8)6(2)10/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 3-(2-aminoethyl)pentane-2,4-diol?
3-(2-aminoethyl)pentane-2,4-diol has a molecular weight of 147.22 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)pentane-2,4-diol is sourced from PubChem (CID 87126561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).