3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine

C12H25NO2 — CID 58400153

IUPAC3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine
SMILESCC1COC(COCCCN)[C@H](C)[C@@H]1C
InChIInChI=1S/C12H25NO2/c1-9-7-15-12(11(3)10(9)2)8-14-6-4-5-13/h9-12H,4-8,13H2,1-3H3/t9?,10-,11-,12?/m1/s1
InChIKeyBWUCCHSSEZARLR-BFUDSRACSA-N
MW215.34 g/mol
LogP1.66
Rot. Bonds5

About 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine

3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine (PubChem CID 58400153) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine.

Molecular Properties

Compound Name3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine
PubChem CID58400153
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine
SMILESCC1COC(COCCCN)[C@H](C)[C@@H]1C
InChIInChI=1S/C12H25NO2/c1-9-7-15-12(11(3)10(9)2)8-14-6-4-5-13/h9-12H,4-8,13H2,1-3H3/t9?,10-,11-,12?/m1/s1
InChIKeyBWUCCHSSEZARLR-BFUDSRACSA-N
XLogP1.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane
CID 58400238
1-(1,4-Dioxan-2-yl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 68856315
2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine
CID 89358094
3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine
CID 89358143
3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine
CID 163736777
2-Methyl-3-(oxan-2-ylmethoxy)propan-1-amine
CID 43368319
2-Ethoxy-3-(2-ethylhexoxy)propan-1-amine
CID 63070822
2-Ethoxy-3-(3-methylcyclohexyl)oxypropan-1-amine
CID 63071016
1-(1,4-Dioxan-2-yl)-3-methylbutan-1-amine
CID 65350559
3-(2,2-Dimethyloxan-4-yl)oxypropan-1-amine
CID 84039371
2-(2-Ethylhexoxy)-3-methoxypropan-1-amine
CID 103227887
3-Methoxy-2-(3-methylcyclohexyl)oxypropan-1-amine
CID 103227930

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine?
The IUPAC name of 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine (CID 58400153) is 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine.
What is the SMILES notation for 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine?
The canonical SMILES for 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine is CC1COC(COCCCN)[C@H](C)[C@@H]1C.
What is the InChIKey of 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine?
The InChIKey is BWUCCHSSEZARLR-BFUDSRACSA-N. The full InChI is InChI=1S/C12H25NO2/c1-9-7-15-12(11(3)10(9)2)8-14-6-4-5-13/h9-12H,4-8,13H2,1-3H3/t9?,10-,11-,12?/m1/s1.
What are the key properties of 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine?
3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine has a molecular weight of 215.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4R)-3,4,5-trimethyloxan-2-yl]methoxy]propan-1-amine is sourced from PubChem (CID 58400153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).