3-(butylaminomethyl)oxolan-3-ol

C9H19NO2 — CID 106100049

IUPAC3-(butylaminomethyl)oxolan-3-ol
SMILESCCCCNCC1(O)CCOC1
InChIInChI=1S/C9H19NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h10-11H,2-8H2,1H3
InChIKeySTQWOVVDQVFEFC-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.53
Rot. Bonds5

About 3-(butylaminomethyl)oxolan-3-ol

3-(butylaminomethyl)oxolan-3-ol (PubChem CID 106100049) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-(butylaminomethyl)oxolan-3-ol.

Molecular Properties

Compound Name3-(butylaminomethyl)oxolan-3-ol
PubChem CID106100049
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name3-(butylaminomethyl)oxolan-3-ol
SMILESCCCCNCC1(O)CCOC1
InChIInChI=1S/C9H19NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h10-11H,2-8H2,1H3
InChIKeySTQWOVVDQVFEFC-UHFFFAOYSA-N
XLogP0.53
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(butylaminomethyl)oxolan-3-ol?
The IUPAC name of 3-(butylaminomethyl)oxolan-3-ol (CID 106100049) is 3-(butylaminomethyl)oxolan-3-ol.
What is the SMILES notation for 3-(butylaminomethyl)oxolan-3-ol?
The canonical SMILES for 3-(butylaminomethyl)oxolan-3-ol is CCCCNCC1(O)CCOC1.
What is the InChIKey of 3-(butylaminomethyl)oxolan-3-ol?
The InChIKey is STQWOVVDQVFEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h10-11H,2-8H2,1H3.
What are the key properties of 3-(butylaminomethyl)oxolan-3-ol?
3-(butylaminomethyl)oxolan-3-ol has a molecular weight of 173.26 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylaminomethyl)oxolan-3-ol is sourced from PubChem (CID 106100049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).