1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one

C15H28N2O3 — CID 106101243

IUPAC1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one
SMILESCC(NCC1(O)CCOC1C)C(=O)N1CCCCCC1
InChIInChI=1S/C15H28N2O3/c1-12(14(18)17-8-5-3-4-6-9-17)16-11-15(19)7-10-20-13(15)2/h12-13,16,19H,3-11H2,1-2H3
InChIKeySRNGDBABNLAQDL-UHFFFAOYSA-N
MW284.40 g/mol
LogP0.91
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one

1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one (PubChem CID 106101243) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one
PubChem CID106101243
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one
SMILESCC(NCC1(O)CCOC1C)C(=O)N1CCCCCC1
InChIInChI=1S/C15H28N2O3/c1-12(14(18)17-8-5-3-4-6-9-17)16-11-15(19)7-10-20-13(15)2/h12-13,16,19H,3-11H2,1-2H3
InChIKeySRNGDBABNLAQDL-UHFFFAOYSA-N
XLogP0.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one (CID 106101243) is 1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one is CC(NCC1(O)CCOC1C)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one?
The InChIKey is SRNGDBABNLAQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-12(14(18)17-8-5-3-4-6-9-17)16-11-15(19)7-10-20-13(15)2/h12-13,16,19H,3-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one?
1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one has a molecular weight of 284.40 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propan-1-one is sourced from PubChem (CID 106101243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).