3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine

C12H22N4O2 — CID 125456733

IUPAC3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCOCCCNCc1cn(C[C@@H]2CCOC2)nn1
InChIInChI=1S/C12H22N4O2/c1-17-5-2-4-13-7-12-9-16(15-14-12)8-11-3-6-18-10-11/h9,11,13H,2-8,10H2,1H3/t11-/m0/s1
InChIKeyIXSUKPUYWLYJJA-NSHDSACASA-N
MW254.33 g/mol
LogP0.44
Rot. Bonds8

About 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine

3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 125456733) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID125456733
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCOCCCNCc1cn(C[C@@H]2CCOC2)nn1
InChIInChI=1S/C12H22N4O2/c1-17-5-2-4-13-7-12-9-16(15-14-12)8-11-3-6-18-10-11/h9,11,13H,2-8,10H2,1H3/t11-/m0/s1
InChIKeyIXSUKPUYWLYJJA-NSHDSACASA-N
XLogP0.44
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine
CID 125456676
2-methoxy-N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66205617
N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66192330
[1-(oxolan-3-ylmethyl)triazol-4-yl]methanol
CID 62400526
2-methyl-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]butan-2-amine
CID 155896654
2-methyl-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-2-amine
CID 125457580
4-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]triazole
CID 129367875
3-methoxy-N-(oxolan-3-ylmethyl)propan-1-amine
CID 43205123
methyl 1-[[(3R)-oxolan-3-yl]methyl]triazole-4-carboxylate
CID 129412512
2-methyl-N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66194002
5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 167775777
4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole
CID 62402137

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine (CID 125456733) is 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine is COCCCNCc1cn(C[C@@H]2CCOC2)nn1.
What is the InChIKey of 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is IXSUKPUYWLYJJA-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N4O2/c1-17-5-2-4-13-7-12-9-16(15-14-12)8-11-3-6-18-10-11/h9,11,13H,2-8,10H2,1H3/t11-/m0/s1.
What are the key properties of 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine?
3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 254.33 g/mol, XLogP of 0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 125456733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).