1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C13H16Cl3N3O2 — CID 120866771

IUPAC1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(COc2cc(Cl)ccc2Cl)n1.Cl
InChIInChI=1S/C13H15Cl2N3O2.ClH/c1-8(16-2)5-12-17-13(20-18-12)7-19-11-6-9(14)3-4-10(11)15;/h3-4,6,8,16H,5,7H2,1-2H3;1H
InChIKeyYFUKUAPOZCQNLF-UHFFFAOYSA-N
MW352.65 g/mol
LogP3.53
Rot. Bonds6

About 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120866771) has the molecular formula C13H16Cl3N3O2 and a molecular weight of 352.65 g/mol. Its IUPAC name is 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120866771
Molecular FormulaC13H16Cl3N3O2
Molecular Weight352.65 g/mol
Exact Mass351.03
IUPAC Name1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(COc2cc(Cl)ccc2Cl)n1.Cl
InChIInChI=1S/C13H15Cl2N3O2.ClH/c1-8(16-2)5-12-17-13(20-18-12)7-19-11-6-9(14)3-4-10(11)15;/h3-4,6,8,16H,5,7H2,1-2H3;1H
InChIKeyYFUKUAPOZCQNLF-UHFFFAOYSA-N
XLogP3.53
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.65
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868456
1-[5-[(4-chloronaphthalen-1-yl)oxymethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120869078
1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867396
5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 112828353
5-chloro-2-methoxy-N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]aniline;hydrochloride
CID 120865950
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866073
1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865585
1-[5-[[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868191
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
1-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865529
4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 80708725

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120866771) is 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(COc2cc(Cl)ccc2Cl)n1.Cl.
What is the InChIKey of 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is YFUKUAPOZCQNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2.ClH/c1-8(16-2)5-12-17-13(20-18-12)7-19-11-6-9(14)3-4-10(11)15;/h3-4,6,8,16H,5,7H2,1-2H3;1H.
What are the key properties of 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 352.65 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120866771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).