2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride

C19H22ClFN4O — CID 120842109

IUPAC2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride
SMILESCN(C)Cc1ccc(-c2noc(C(CN)c3ccc(F)cc3)n2)cc1.Cl
InChIInChI=1S/C19H21FN4O.ClH/c1-24(2)12-13-3-5-15(6-4-13)18-22-19(25-23-18)17(11-21)14-7-9-16(20)10-8-14;/h3-10,17H,11-12,21H2,1-2H3;1H
InChIKeyBIWHCUANYKBTBE-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.45
Rot. Bonds6

About 2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride

2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride (PubChem CID 120842109) has the molecular formula C19H22ClFN4O and a molecular weight of 376.86 g/mol. Its IUPAC name is 2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride
PubChem CID120842109
Molecular FormulaC19H22ClFN4O
Molecular Weight376.86 g/mol
Exact Mass376.15
IUPAC Name2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride
SMILESCN(C)Cc1ccc(-c2noc(C(CN)c3ccc(F)cc3)n2)cc1.Cl
InChIInChI=1S/C19H21FN4O.ClH/c1-24(2)12-13-3-5-15(6-4-13)18-22-19(25-23-18)17(11-21)14-7-9-16(20)10-8-14;/h3-10,17H,11-12,21H2,1-2H3;1H
InChIKeyBIWHCUANYKBTBE-UHFFFAOYSA-N
XLogP3.45
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 120839370
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62884702
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65222968
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 79076954
1-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N,2-trimethylpropan-1-amine
CID 120893373
2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 120841496
2-amino-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 43514739
3-(4-methylphenyl)-5-[(1S)-1-phenylpropyl]-1,2,4-oxadiazole
CID 803156
2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-(4-fluorophenyl)ethanamine
CID 120837814
ethane;1-(4-fluorophenyl)-N,N-dimethylmethanamine
CID 163403663
1-[1-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-triazole-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 166208546
4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 42540179

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride?
The IUPAC name of 2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride (CID 120842109) is 2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride?
The canonical SMILES for 2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride is CN(C)Cc1ccc(-c2noc(C(CN)c3ccc(F)cc3)n2)cc1.Cl.
What is the InChIKey of 2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride?
The InChIKey is BIWHCUANYKBTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O.ClH/c1-24(2)12-13-3-5-15(6-4-13)18-22-19(25-23-18)17(11-21)14-7-9-16(20)10-8-14;/h3-10,17H,11-12,21H2,1-2H3;1H.
What are the key properties of 2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride?
2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride has a molecular weight of 376.86 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 120842109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).