1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine

C12H22N2O2 — CID 66226402

IUPAC1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(COCCC(C)(C)C)on1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)5-6-15-9-11-7-10(8-13-4)14-16-11/h7,13H,5-6,8-9H2,1-4H3
InChIKeyBQQZRQROFKFPRN-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.35
Rot. Bonds6

About 1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine

1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine (PubChem CID 66226402) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine
PubChem CID66226402
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(COCCC(C)(C)C)on1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)5-6-15-9-11-7-10(8-13-4)14-16-11/h7,13H,5-6,8-9H2,1-4H3
InChIKeyBQQZRQROFKFPRN-UHFFFAOYSA-N
XLogP2.35
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[5-(3,3,3-trifluoropropoxymethyl)-1,2-oxazol-3-yl]methyl]propan-2-amine
CID 82957332
2-methyl-N-[[5-(propoxymethyl)-1,2-oxazol-3-yl]methyl]propan-2-amine
CID 62449512
N-methyl-1-[5-(3-pyridin-4-ylpropoxymethyl)-1,2-oxazol-3-yl]methanamine
CID 55077964
N-methyl-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]-1,2-oxazol-3-yl]methanamine
CID 62443797
N-methyl-1-[5-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]-1,2-oxazol-3-yl]methanamine
CID 62459891
1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine
CID 102723207
N-[[5-(propoxymethyl)-1,2-oxazol-3-yl]methyl]ethanamine
CID 62452245
2-methyl-N-[[5-(2-propan-2-yloxyethoxymethyl)-1,2-oxazol-3-yl]methyl]propan-2-amine
CID 62458050
1-[5-[(2-chlorophenyl)methoxymethyl]-1,2-oxazol-3-yl]-N-methylmethanamine
CID 55072783
1-[5-[(3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-N-methylmethanamine
CID 62454455
N-[[5-(2-ethoxyethoxymethyl)-1,2-oxazol-3-yl]methyl]ethanamine
CID 62444889
N-[[5-[3-(dimethylamino)propoxymethyl]-1,2-oxazol-3-yl]methyl]-2-methylpropan-2-amine
CID 62460604

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine (CID 66226402) is 1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine is CNCc1cc(COCCC(C)(C)C)on1.
What is the InChIKey of 1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine?
The InChIKey is BQQZRQROFKFPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)5-6-15-9-11-7-10(8-13-4)14-16-11/h7,13H,5-6,8-9H2,1-4H3.
What are the key properties of 1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine?
1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine has a molecular weight of 226.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-dimethylbutoxymethyl)-1,2-oxazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66226402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).