3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride

C21H34ClN3O — CID 164946799

IUPAC3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
SMILESCCCCCCCCCCc1ccc(-c2noc(CCCN)n2)cc1.Cl
InChIInChI=1S/C21H33N3O.ClH/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-23-20(25-24-21)12-10-17-22;/h13-16H,2-12,17,22H2,1H3;1H
InChIKeyZJJXKBLUUGLWDW-UHFFFAOYSA-N
MW379.98 g/mol
LogP5.73
Rot. Bonds13

About 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride

3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride (PubChem CID 164946799) has the molecular formula C21H34ClN3O and a molecular weight of 379.98 g/mol. Its IUPAC name is 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
PubChem CID164946799
Molecular FormulaC21H34ClN3O
Molecular Weight379.98 g/mol
Exact Mass379.24
IUPAC Name3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
SMILESCCCCCCCCCCc1ccc(-c2noc(CCCN)n2)cc1.Cl
InChIInChI=1S/C21H33N3O.ClH/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-23-20(25-24-21)12-10-17-22;/h13-16H,2-12,17,22H2,1H3;1H
InChIKeyZJJXKBLUUGLWDW-UHFFFAOYSA-N
XLogP5.73
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.98
LogP ≤ 55.73
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
The IUPAC name of 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride (CID 164946799) is 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride is CCCCCCCCCCc1ccc(-c2noc(CCCN)n2)cc1.Cl.
What is the InChIKey of 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
The InChIKey is ZJJXKBLUUGLWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.ClH/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-23-20(25-24-21)12-10-17-22;/h13-16H,2-12,17,22H2,1H3;1H.
What are the key properties of 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride has a molecular weight of 379.98 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 164946799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).