6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol

C9H19NO3 — CID 130559898

IUPAC6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol
SMILESCCC(CN)C1(O)COCCOC1
InChIInChI=1S/C9H19NO3/c1-2-8(5-10)9(11)6-12-3-4-13-7-9/h8,11H,2-7,10H2,1H3
InChIKeySBULXNBWBRGSAD-UHFFFAOYSA-N
MW189.25 g/mol
LogP-0.25
Rot. Bonds3

About 6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol

6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol (PubChem CID 130559898) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol.

Molecular Properties

Compound Name6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol
PubChem CID130559898
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol
SMILESCCC(CN)C1(O)COCCOC1
InChIInChI=1S/C9H19NO3/c1-2-8(5-10)9(11)6-12-3-4-13-7-9/h8,11H,2-7,10H2,1H3
InChIKeySBULXNBWBRGSAD-UHFFFAOYSA-N
XLogP-0.25
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol?
The IUPAC name of 6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol (CID 130559898) is 6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol.
What is the SMILES notation for 6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol?
The canonical SMILES for 6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol is CCC(CN)C1(O)COCCOC1.
What is the InChIKey of 6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol?
The InChIKey is SBULXNBWBRGSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-2-8(5-10)9(11)6-12-3-4-13-7-9/h8,11H,2-7,10H2,1H3.
What are the key properties of 6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol?
6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol has a molecular weight of 189.25 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol is sourced from PubChem (CID 130559898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).