1,4-dioxan-2-yl(oxolan-3-yl)methanamine

C9H17NO3 — CID 65350772

IUPAC1,4-dioxan-2-yl(oxolan-3-yl)methanamine
SMILESNC(C1CCOC1)C1COCCO1
InChIInChI=1S/C9H17NO3/c10-9(7-1-2-11-5-7)8-6-12-3-4-13-8/h7-9H,1-6,10H2
InChIKeyHQJBANKDDNDAOZ-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.23
Rot. Bonds2

About 1,4-dioxan-2-yl(oxolan-3-yl)methanamine

1,4-dioxan-2-yl(oxolan-3-yl)methanamine (PubChem CID 65350772) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1,4-dioxan-2-yl(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name1,4-dioxan-2-yl(oxolan-3-yl)methanamine
PubChem CID65350772
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1,4-dioxan-2-yl(oxolan-3-yl)methanamine
SMILESNC(C1CCOC1)C1COCCO1
InChIInChI=1S/C9H17NO3/c10-9(7-1-2-11-5-7)8-6-12-3-4-13-8/h7-9H,1-6,10H2
InChIKeyHQJBANKDDNDAOZ-UHFFFAOYSA-N
XLogP-0.23
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl(oxolan-3-yl)methanamine?
The IUPAC name of 1,4-dioxan-2-yl(oxolan-3-yl)methanamine (CID 65350772) is 1,4-dioxan-2-yl(oxolan-3-yl)methanamine.
What is the SMILES notation for 1,4-dioxan-2-yl(oxolan-3-yl)methanamine?
The canonical SMILES for 1,4-dioxan-2-yl(oxolan-3-yl)methanamine is NC(C1CCOC1)C1COCCO1.
What is the InChIKey of 1,4-dioxan-2-yl(oxolan-3-yl)methanamine?
The InChIKey is HQJBANKDDNDAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c10-9(7-1-2-11-5-7)8-6-12-3-4-13-8/h7-9H,1-6,10H2.
What are the key properties of 1,4-dioxan-2-yl(oxolan-3-yl)methanamine?
1,4-dioxan-2-yl(oxolan-3-yl)methanamine has a molecular weight of 187.24 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl(oxolan-3-yl)methanamine is sourced from PubChem (CID 65350772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).