(1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C13H16ClN3O3 — CID 104915243

IUPAC(1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC[C@@H](N)c1nc(-c2cc(Cl)c(OC)c(OC)c2)no1
InChIInChI=1S/C13H16ClN3O3/c1-4-9(15)13-16-12(17-20-13)7-5-8(14)11(19-3)10(6-7)18-2/h5-6,9H,4,15H2,1-3H3/t9-/m1/s1
InChIKeyDBQMJYAEIIGVRI-SECBINFHSA-N
MW297.74 g/mol
LogP2.82
Rot. Bonds5

About (1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

(1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 104915243) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is (1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID104915243
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name(1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC[C@@H](N)c1nc(-c2cc(Cl)c(OC)c(OC)c2)no1
InChIInChI=1S/C13H16ClN3O3/c1-4-9(15)13-16-12(17-20-13)7-5-8(14)11(19-3)10(6-7)18-2/h5-6,9H,4,15H2,1-3H3/t9-/m1/s1
InChIKeyDBQMJYAEIIGVRI-SECBINFHSA-N
XLogP2.82
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine with MolForge

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Related Compounds

(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66264441
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349264
ethyl 3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
CID 63357988
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201271
(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947822
(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 93251327
4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344612
N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 60955513
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985
2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
CID 42797782
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 119948259

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of (1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 104915243) is (1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for (1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for (1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CC[C@@H](N)c1nc(-c2cc(Cl)c(OC)c(OC)c2)no1.
What is the InChIKey of (1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is DBQMJYAEIIGVRI-SECBINFHSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-4-9(15)13-16-12(17-20-13)7-5-8(14)11(19-3)10(6-7)18-2/h5-6,9H,4,15H2,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
(1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 297.74 g/mol, XLogP of 2.82, 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-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 104915243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).