N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine

C17H23F2N3O2 — CID 50962079

IUPACN-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCN(Cc1noc(CC(C)C)n1)Cc1ccc(F)c(OC)c1F
InChIInChI=1S/C17H23F2N3O2/c1-5-22(10-14-20-15(24-21-14)8-11(2)3)9-12-6-7-13(18)17(23-4)16(12)19/h6-7,11H,5,8-10H2,1-4H3
InChIKeySZSQCKKLYAFBNS-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.58
Rot. Bonds8

About N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine

N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (PubChem CID 50962079) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
PubChem CID50962079
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC NameN-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCN(Cc1noc(CC(C)C)n1)Cc1ccc(F)c(OC)c1F
InChIInChI=1S/C17H23F2N3O2/c1-5-22(10-14-20-15(24-21-14)8-11(2)3)9-12-6-7-13(18)17(23-4)16(12)19/h6-7,11H,5,8-10H2,1-4H3
InChIKeySZSQCKKLYAFBNS-UHFFFAOYSA-N
XLogP3.58
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 46984703
methyl 6-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]pyridine-2-carboxylate
CID 46996051
[2-ethoxy-5-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]phenyl]methanol
CID 46985013
4-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-N-methylbenzenesulfonamide
CID 46988904
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 120751584
N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-N-(piperidin-2-ylmethyl)ethanamine
CID 106632738
N-ethyl-N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 42509166
N-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 46986114
N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N-diethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 120752683
3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid
CID 55122801
1-(2,2-dimethylpropyl)-2,4-difluoro-3-methoxybenzene
CID 59139832
1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine
CID 50975342

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (CID 50962079) is N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is CCN(Cc1noc(CC(C)C)n1)Cc1ccc(F)c(OC)c1F.
What is the InChIKey of N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The InChIKey is SZSQCKKLYAFBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-5-22(10-14-20-15(24-21-14)8-11(2)3)9-12-6-7-13(18)17(23-4)16(12)19/h6-7,11H,5,8-10H2,1-4H3.
What are the key properties of N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine has a molecular weight of 339.39 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 50962079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).