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

C19H21Cl2N3O2 — CID 120867396

IUPAC1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(COc2ccc(-c3ccccc3)cc2Cl)n1.Cl
InChIInChI=1S/C19H20ClN3O2.ClH/c1-13(21-2)10-18-22-19(25-23-18)12-24-17-9-8-15(11-16(17)20)14-6-4-3-5-7-14;/h3-9,11,13,21H,10,12H2,1-2H3;1H
InChIKeyKEIDHRDEEDPUSP-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.54
Rot. Bonds7

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

1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867396) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867396
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(COc2ccc(-c3ccccc3)cc2Cl)n1.Cl
InChIInChI=1S/C19H20ClN3O2.ClH/c1-13(21-2)10-18-22-19(25-23-18)12-24-17-9-8-15(11-16(17)20)14-6-4-3-5-7-14;/h3-9,11,13,21H,10,12H2,1-2H3;1H
InChIKeyKEIDHRDEEDPUSP-UHFFFAOYSA-N
XLogP4.54
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[5-[(4-chloronaphthalen-1-yl)oxymethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120869078
1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866771
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868456
5-[(2-chloro-4-phenylphenoxy)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 18290343
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
5-chloro-2-methoxy-N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]aniline;hydrochloride
CID 120865950
N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866073
5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 112828353
N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide;hydrochloride
CID 120867875
4-[(2-chloro-4-phenylphenoxy)methyl]-2-phenyl-1,3-thiazole
CID 7550705
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867396) is 1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(COc2ccc(-c3ccccc3)cc2Cl)n1.Cl.
What is the InChIKey of 1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is KEIDHRDEEDPUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2.ClH/c1-13(21-2)10-18-22-19(25-23-18)12-24-17-9-8-15(11-16(17)20)14-6-4-3-5-7-14;/h3-9,11,13,21H,10,12H2,1-2H3;1H.
What are the key properties of 1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 394.30 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).