3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine

C13H25NO2 — CID 165476446

IUPAC3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine
SMILESCOCCCNCC12CCC(C)(CC1)OC2
InChIInChI=1S/C13H25NO2/c1-12-4-6-13(7-5-12,11-16-12)10-14-8-3-9-15-2/h14H,3-11H2,1-2H3
InChIKeyFBPBWNRUUSVDLD-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.96
Rot. Bonds6

About 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine

3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine (PubChem CID 165476446) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine
PubChem CID165476446
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine
SMILESCOCCCNCC12CCC(C)(CC1)OC2
InChIInChI=1S/C13H25NO2/c1-12-4-6-13(7-5-12,11-16-12)10-14-8-3-9-15-2/h14H,3-11H2,1-2H3
InChIKeyFBPBWNRUUSVDLD-UHFFFAOYSA-N
XLogP1.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine with MolForge

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Related Compounds

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CID 104586141
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CID 103179188
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine
CID 107163643
3-(2-methoxyethoxy)-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 103409591
4-[(3-methoxypropylamino)methyl]piperidin-4-ol
CID 95438424
N-[[1-(chloromethyl)cyclopentyl]methyl]-4-methoxybutan-1-amine
CID 104649791
N-[[1-(3-methoxypropyl)cyclopropyl]methyl]propan-1-amine
CID 66025997
N-(cyclohexylmethyl)-3-methoxypropan-1-amine
CID 17207140
2-(4,4-dimethylazepan-1-yl)-N-(3-methoxypropyl)propan-1-amine
CID 65286526
1-(3-methoxypropyl)-3-[(1-methylcyclopropyl)methyl]thiourea
CID 103723918
N'-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 54808435
3-methoxy-N-(oxolan-3-ylmethyl)propan-1-amine
CID 43205123

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine (CID 165476446) is 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine is COCCCNCC12CCC(C)(CC1)OC2.
What is the InChIKey of 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine?
The InChIKey is FBPBWNRUUSVDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12-4-6-13(7-5-12,11-16-12)10-14-8-3-9-15-2/h14H,3-11H2,1-2H3.
What are the key properties of 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine?
3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine has a molecular weight of 227.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1-methyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 165476446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).