4-amino-1-(oxan-4-yl)butan-1-one

C9H17NO2 — CID 82412082

IUPAC4-amino-1-(oxan-4-yl)butan-1-one
SMILESNCCCC(=O)C1CCOCC1
InChIInChI=1S/C9H17NO2/c10-5-1-2-9(11)8-3-6-12-7-4-8/h8H,1-7,10H2
InChIKeyFFSYAZWWOJRORG-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.72
Rot. Bonds4

About 4-amino-1-(oxan-4-yl)butan-1-one

4-amino-1-(oxan-4-yl)butan-1-one (PubChem CID 82412082) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-amino-1-(oxan-4-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(oxan-4-yl)butan-1-one
PubChem CID82412082
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-amino-1-(oxan-4-yl)butan-1-one
SMILESNCCCC(=O)C1CCOCC1
InChIInChI=1S/C9H17NO2/c10-5-1-2-9(11)8-3-6-12-7-4-8/h8H,1-7,10H2
InChIKeyFFSYAZWWOJRORG-UHFFFAOYSA-N
XLogP0.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(oxan-4-yl)butan-1-one?
The IUPAC name of 4-amino-1-(oxan-4-yl)butan-1-one (CID 82412082) is 4-amino-1-(oxan-4-yl)butan-1-one.
What is the SMILES notation for 4-amino-1-(oxan-4-yl)butan-1-one?
The canonical SMILES for 4-amino-1-(oxan-4-yl)butan-1-one is NCCCC(=O)C1CCOCC1.
What is the InChIKey of 4-amino-1-(oxan-4-yl)butan-1-one?
The InChIKey is FFSYAZWWOJRORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c10-5-1-2-9(11)8-3-6-12-7-4-8/h8H,1-7,10H2.
What are the key properties of 4-amino-1-(oxan-4-yl)butan-1-one?
4-amino-1-(oxan-4-yl)butan-1-one has a molecular weight of 171.24 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(oxan-4-yl)butan-1-one is sourced from PubChem (CID 82412082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).