1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol

C13H28N2O2 — CID 114218337

IUPAC1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CN1CCCOC(CC)C1
InChIInChI=1S/C13H28N2O2/c1-3-6-14-9-12(16)10-15-7-5-8-17-13(4-2)11-15/h12-14,16H,3-11H2,1-2H3
InChIKeyLGGKAOZOQILRGG-UHFFFAOYSA-N
MW244.38 g/mol
LogP0.85
Rot. Bonds7

About 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol

1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol (PubChem CID 114218337) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol
PubChem CID114218337
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CN1CCCOC(CC)C1
InChIInChI=1S/C13H28N2O2/c1-3-6-14-9-12(16)10-15-7-5-8-17-13(4-2)11-15/h12-14,16H,3-11H2,1-2H3
InChIKeyLGGKAOZOQILRGG-UHFFFAOYSA-N
XLogP0.85
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine
CID 114218775
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(propylamino)propan-2-ol
CID 43620319
1-(4-cyclopentylpiperazin-1-yl)-3-(propylamino)propan-2-ol
CID 55063736
1-(4-ethylpiperazin-1-yl)-3-(propylamino)propan-2-ol
CID 43165810
3-(2-ethylmorpholin-4-yl)-2-(propylamino)propan-1-ol
CID 64796406
1-(2-ethylpiperidin-1-yl)-3-(propylamino)propan-2-ol
CID 43266432
1-[(4-methylmorpholin-2-yl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 78945365
3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile
CID 114218691
1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 124829213
1-(2-ethyl-1,4-oxazepan-4-yl)-2-methylpropan-2-amine;hydrochloride
CID 120849628
2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid
CID 130485509
(2R)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 130161382

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol (CID 114218337) is 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol is CCCNCC(O)CN1CCCOC(CC)C1.
What is the InChIKey of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol?
The InChIKey is LGGKAOZOQILRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-3-6-14-9-12(16)10-15-7-5-8-17-13(4-2)11-15/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol?
1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol has a molecular weight of 244.38 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 114218337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).