N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

C15H20ClN3O3 — CID 119948139

IUPACN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESCOc1ccc(-c2noc(CNCC3CCCO3)n2)cc1.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-19-12-6-4-11(5-7-12)15-17-14(21-18-15)10-16-9-13-3-2-8-20-13;/h4-7,13,16H,2-3,8-10H2,1H3;1H
InChIKeyFWYACEFMCUHWBZ-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.44
Rot. Bonds6

About N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (PubChem CID 119948139) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
PubChem CID119948139
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESCOc1ccc(-c2noc(CNCC3CCCO3)n2)cc1.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-19-12-6-4-11(5-7-12)15-17-14(21-18-15)10-16-9-13-3-2-8-20-13;/h4-7,13,16H,2-3,8-10H2,1H3;1H
InChIKeyFWYACEFMCUHWBZ-UHFFFAOYSA-N
XLogP2.44
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (CID 119948139) is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is COc1ccc(-c2noc(CNCC3CCCO3)n2)cc1.Cl.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The InChIKey is FWYACEFMCUHWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.ClH/c1-19-12-6-4-11(5-7-12)15-17-14(21-18-15)10-16-9-13-3-2-8-20-13;/h4-7,13,16H,2-3,8-10H2,1H3;1H.
What are the key properties of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 119948139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).