2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol

C10H23NO3 — CID 166940224

IUPAC2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)COCCCCN
InChIInChI=1S/C10H23NO3/c1-2-10(7-12,8-13)9-14-6-4-3-5-11/h12-13H,2-9,11H2,1H3
InChIKeyHMOIROJCJPYSMC-UHFFFAOYSA-N
MW205.30 g/mol
LogP0.12
Rot. Bonds9

About 2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol

2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol (PubChem CID 166940224) has the molecular formula C10H23NO3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol
PubChem CID166940224
Molecular FormulaC10H23NO3
Molecular Weight205.30 g/mol
Exact Mass205.17
IUPAC Name2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)COCCCCN
InChIInChI=1S/C10H23NO3/c1-2-10(7-12,8-13)9-14-6-4-3-5-11/h12-13H,2-9,11H2,1H3
InChIKeyHMOIROJCJPYSMC-UHFFFAOYSA-N
XLogP0.12
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol?
The IUPAC name of 2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol (CID 166940224) is 2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol is CCC(CO)(CO)COCCCCN.
What is the InChIKey of 2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol?
The InChIKey is HMOIROJCJPYSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO3/c1-2-10(7-12,8-13)9-14-6-4-3-5-11/h12-13H,2-9,11H2,1H3.
What are the key properties of 2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol?
2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol has a molecular weight of 205.30 g/mol, XLogP of 0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutoxymethyl)-2-ethylpropane-1,3-diol is sourced from PubChem (CID 166940224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).