1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol

C17H33NO3 — CID 80716044

IUPAC1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol
SMILESCCCCCCCCOCC(O)CNC1CC2CCC1O2
InChIInChI=1S/C17H33NO3/c1-2-3-4-5-6-7-10-20-13-14(19)12-18-16-11-15-8-9-17(16)21-15/h14-19H,2-13H2,1H3
InChIKeyPDNZTOVZSIRHSD-UHFFFAOYSA-N
MW299.45 g/mol
LogP2.63
Rot. Bonds12

About 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol

1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol (PubChem CID 80716044) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol
PubChem CID80716044
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Name1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol
SMILESCCCCCCCCOCC(O)CNC1CC2CCC1O2
InChIInChI=1S/C17H33NO3/c1-2-3-4-5-6-7-10-20-13-14(19)12-18-16-11-15-8-9-17(16)21-15/h14-19H,2-13H2,1H3
InChIKeyPDNZTOVZSIRHSD-UHFFFAOYSA-N
XLogP2.63
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-methylcyclohexyl)amino]-3-octoxypropan-2-ol
CID 60632322
1-(cyclobutylamino)-3-hexoxypropan-2-ol
CID 62415937
1-(cyclooctylamino)-3-hexoxypropan-2-ol
CID 60635229
1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 80721044
N-(2-ethylhexyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80720593
1-butoxy-3-[(2-cyclopropyloxolan-3-yl)amino]propan-2-ol
CID 107271893
1-hexoxy-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79357968
1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol
CID 80714789
1-hexoxy-3-[(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 60909698
1-[(1-methylpiperidin-4-yl)amino]-3-octoxypropan-2-ol
CID 60909696
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-(2-butoxyethoxy)-3-[(2,4-dimethylcyclohexyl)amino]propan-2-ol
CID 63994700

Frequently Asked Questions

What is the IUPAC name of 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol?
The IUPAC name of 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol (CID 80716044) is 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol is CCCCCCCCOCC(O)CNC1CC2CCC1O2.
What is the InChIKey of 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol?
The InChIKey is PDNZTOVZSIRHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-10-20-13-14(19)12-18-16-11-15-8-9-17(16)21-15/h14-19H,2-13H2,1H3.
What are the key properties of 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol?
1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol has a molecular weight of 299.45 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol is sourced from PubChem (CID 80716044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).