[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride

C12H17ClN2O2 — CID 102555158

IUPAC[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride
SMILESCOc1ccc(C2=NOC(CN)C2)cc1C.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-8-5-9(3-4-12(8)15-2)11-6-10(7-13)16-14-11;/h3-5,10H,6-7,13H2,1-2H3;1H
InChIKeyBPTYBQXDJUQGAY-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.88
Rot. Bonds3

About [3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride

[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride (PubChem CID 102555158) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is [3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride
PubChem CID102555158
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride
SMILESCOc1ccc(C2=NOC(CN)C2)cc1C.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-8-5-9(3-4-12(8)15-2)11-6-10(7-13)16-14-11;/h3-5,10H,6-7,13H2,1-2H3;1H
InChIKeyBPTYBQXDJUQGAY-UHFFFAOYSA-N
XLogP1.88
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459
[3-(6-methyl-3-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 104823799
3-(4-methoxy-3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 58672883
[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348408
methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 133180331
[3-(4-pyridin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 18698754
[3-[3-(difluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 115529333
3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole
CID 66481694
2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid
CID 142664752
methane;1-methoxy-4-(4-methoxy-3-methylphenyl)-2-methylbenzene
CID 161175155
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11041952
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride?
The IUPAC name of [3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride (CID 102555158) is [3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride?
The canonical SMILES for [3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride is COc1ccc(C2=NOC(CN)C2)cc1C.Cl.
What is the InChIKey of [3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride?
The InChIKey is BPTYBQXDJUQGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c1-8-5-9(3-4-12(8)15-2)11-6-10(7-13)16-14-11;/h3-5,10H,6-7,13H2,1-2H3;1H.
What are the key properties of [3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride?
[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride has a molecular weight of 256.73 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 102555158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).