3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol

C9H20N2O2 — CID 106100141

IUPAC3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol
SMILESCC1OCCC1(O)CNCCCN
InChIInChI=1S/C9H20N2O2/c1-8-9(12,3-6-13-8)7-11-5-2-4-10/h8,11-12H,2-7,10H2,1H3
InChIKeyJLLGGEPYFWYHET-UHFFFAOYSA-N
MW188.27 g/mol
LogP-0.54
Rot. Bonds5

About 3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol

3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol (PubChem CID 106100141) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol
PubChem CID106100141
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol
SMILESCC1OCCC1(O)CNCCCN
InChIInChI=1S/C9H20N2O2/c1-8-9(12,3-6-13-8)7-11-5-2-4-10/h8,11-12H,2-7,10H2,1H3
InChIKeyJLLGGEPYFWYHET-UHFFFAOYSA-N
XLogP-0.54
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 5-0.54
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 3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol (CID 106100141) is 3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol is CC1OCCC1(O)CNCCCN.
What is the InChIKey of 3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol?
The InChIKey is JLLGGEPYFWYHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-8-9(12,3-6-13-8)7-11-5-2-4-10/h8,11-12H,2-7,10H2,1H3.
What are the key properties of 3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol?
3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol has a molecular weight of 188.27 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminopropylamino)methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106100141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).