N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine

C12H22N4O — CID 125456676

IUPACN-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cn(C[C@H]2CCOC2)nn1
InChIInChI=1S/C12H22N4O/c1-2-3-5-13-7-12-9-16(15-14-12)8-11-4-6-17-10-11/h9,11,13H,2-8,10H2,1H3/t11-/m1/s1
InChIKeyIIUOHULGKAMJIH-LLVKDONJSA-N
MW238.33 g/mol
LogP1.20
Rot. Bonds7

About N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine

N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine (PubChem CID 125456676) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine
PubChem CID125456676
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cn(C[C@H]2CCOC2)nn1
InChIInChI=1S/C12H22N4O/c1-2-3-5-13-7-12-9-16(15-14-12)8-11-4-6-17-10-11/h9,11,13H,2-8,10H2,1H3/t11-/m1/s1
InChIKeyIIUOHULGKAMJIH-LLVKDONJSA-N
XLogP1.20
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine with MolForge

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Related Compounds

3-methoxy-N-[[1-[[(3S)-oxolan-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 125456733
N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66192330
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
2-methoxy-N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66205617
[1-(oxolan-3-ylmethyl)triazol-4-yl]methanol
CID 62400526
4-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]triazole
CID 129367875
2-methyl-N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66194002
N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine
CID 125458311
N-[[1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 63705832
5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 167775777
N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 114225072

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine (CID 125456676) is N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine is CCCCNCc1cn(C[C@H]2CCOC2)nn1.
What is the InChIKey of N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine?
The InChIKey is IIUOHULGKAMJIH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22N4O/c1-2-3-5-13-7-12-9-16(15-14-12)8-11-4-6-17-10-11/h9,11,13H,2-8,10H2,1H3/t11-/m1/s1.
What are the key properties of N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine?
N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine has a molecular weight of 238.33 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 125456676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).