2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol

C12H28N2O3 — CID 166154588

IUPAC2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol
SMILESCCC(CN)(CO)COCC(CC)(CN)CO
InChIInChI=1S/C12H28N2O3/c1-3-11(5-13,7-15)9-17-10-12(4-2,6-14)8-16/h15-16H,3-10,13-14H2,1-2H3
InChIKeyQDEHBFMDWBOVAG-UHFFFAOYSA-N
MW248.37 g/mol
LogP-0.30
Rot. Bonds10

About 2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol

2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol (PubChem CID 166154588) has the molecular formula C12H28N2O3 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol
PubChem CID166154588
Molecular FormulaC12H28N2O3
Molecular Weight248.37 g/mol
Exact Mass248.21
IUPAC Name2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol
SMILESCCC(CN)(CO)COCC(CC)(CN)CO
InChIInChI=1S/C12H28N2O3/c1-3-11(5-13,7-15)9-17-10-12(4-2,6-14)8-16/h15-16H,3-10,13-14H2,1-2H3
InChIKeyQDEHBFMDWBOVAG-UHFFFAOYSA-N
XLogP-0.30
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol (CID 166154588) is 2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol is CCC(CN)(CO)COCC(CC)(CN)CO.
What is the InChIKey of 2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol?
The InChIKey is QDEHBFMDWBOVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O3/c1-3-11(5-13,7-15)9-17-10-12(4-2,6-14)8-16/h15-16H,3-10,13-14H2,1-2H3.
What are the key properties of 2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol?
2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol has a molecular weight of 248.37 g/mol, XLogP of -0.30, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-[[2-(aminomethyl)-2-(hydroxymethyl)butoxy]methyl]butan-1-ol is sourced from PubChem (CID 166154588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).