(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

C13H17N3O3 — CID 103822484

IUPAC(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOc1ccc(Cc2noc([C@@H](C)N)n2)cc1OC
InChIInChI=1S/C13H17N3O3/c1-8(14)13-15-12(16-19-13)7-9-4-5-10(17-2)11(6-9)18-3/h4-6,8H,7,14H2,1-3H3/t8-/m1/s1
InChIKeyPACFOZZCBUKURN-MRVPVSSYSA-N
MW263.30 g/mol
LogP1.70
Rot. Bonds5

About (1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 103822484) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID103822484
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOc1ccc(Cc2noc([C@@H](C)N)n2)cc1OC
InChIInChI=1S/C13H17N3O3/c1-8(14)13-15-12(16-19-13)7-9-4-5-10(17-2)11(6-9)18-3/h4-6,8H,7,14H2,1-3H3/t8-/m1/s1
InChIKeyPACFOZZCBUKURN-MRVPVSSYSA-N
XLogP1.70
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915242
(1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 11792909
3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole
CID 166322863
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 55096339
(1R)-1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 93259640
(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 10852915
ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63357944
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 61375320
[4-methoxy-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61496889
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 55133173
(1R)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 94893179

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 103822484) is (1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is COc1ccc(Cc2noc([C@@H](C)N)n2)cc1OC.
What is the InChIKey of (1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is PACFOZZCBUKURN-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(14)13-15-12(16-19-13)7-9-4-5-10(17-2)11(6-9)18-3/h4-6,8H,7,14H2,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 263.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 103822484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).