2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one

C8H16N2O2 — CID 163393877

IUPAC2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one
SMILESCC1COC(C(C)N)CNC1=O
InChIInChI=1S/C8H16N2O2/c1-5-4-12-7(6(2)9)3-10-8(5)11/h5-7H,3-4,9H2,1-2H3,(H,10,11)
InChIKeyKFUUDSKDRWZFLE-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.52
Rot. Bonds1

About 2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one

2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one (PubChem CID 163393877) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one
PubChem CID163393877
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one
SMILESCC1COC(C(C)N)CNC1=O
InChIInChI=1S/C8H16N2O2/c1-5-4-12-7(6(2)9)3-10-8(5)11/h5-7H,3-4,9H2,1-2H3,(H,10,11)
InChIKeyKFUUDSKDRWZFLE-UHFFFAOYSA-N
XLogP-0.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(1S)-1-aminoethyl]azetidin-2-one
CID 54597772
ethane;5-methyl-1,3-oxazinan-4-one
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(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpyrrolidin-2-one
CID 55299112
(3R)-3-(1-hydroxyethyl)azetidin-2-one
CID 68917580
6-(1-methoxyethyl)morpholin-3-one
CID 131048129
3,6-bis(1-aminoethyl)piperazine-2,5-dione
CID 169008895
3-methyl-5-(trifluoromethyl)piperidin-2-one
CID 178159652
3-methyl-4-(oxolan-2-yl)pyrrolidin-2-one
CID 131123608
(3S,4R)-3,4-di(propan-2-yl)pyrrolidin-2-one
CID 59706724
5-methyl-1-propan-2-ylimidazolidin-2-one
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4-(1-methoxyethyl)-3-methylpyrrolidin-2-one
CID 131059717

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one?
The IUPAC name of 2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one (CID 163393877) is 2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one.
What is the SMILES notation for 2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one?
The canonical SMILES for 2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one is CC1COC(C(C)N)CNC1=O.
What is the InChIKey of 2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one?
The InChIKey is KFUUDSKDRWZFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-5-4-12-7(6(2)9)3-10-8(5)11/h5-7H,3-4,9H2,1-2H3,(H,10,11).
What are the key properties of 2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one?
2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one has a molecular weight of 172.23 g/mol, XLogP of -0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-6-methyl-1,4-oxazepan-5-one is sourced from PubChem (CID 163393877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).