N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine

C12H14FN3O — CID 114183458

IUPACN-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESCc1ccc(F)cc1CNCCc1ncon1
InChIInChI=1S/C12H14FN3O/c1-9-2-3-11(13)6-10(9)7-14-5-4-12-15-8-17-16-12/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyXAEABADTOIYOIP-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.85
Rot. Bonds5

About N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine

N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (PubChem CID 114183458) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
PubChem CID114183458
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC NameN-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESCc1ccc(F)cc1CNCCc1ncon1
InChIInChI=1S/C12H14FN3O/c1-9-2-3-11(13)6-10(9)7-14-5-4-12-15-8-17-16-12/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyXAEABADTOIYOIP-UHFFFAOYSA-N
XLogP1.85
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183364
1-(2,5-difluorophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106393758
N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396479
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183418
N-[(2,5-dichlorophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395947
2-(1,2,4-oxadiazol-3-yl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 106396039
2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 106395789
N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183475
N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
N-benzyl-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396500
N-[(3-chloro-4-pyridinyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106400953
N-[(6-methyl-2-pyridinyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106400795

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (CID 114183458) is N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.
What is the SMILES notation for N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The canonical SMILES for N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is Cc1ccc(F)cc1CNCCc1ncon1.
What is the InChIKey of N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The InChIKey is XAEABADTOIYOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-9-2-3-11(13)6-10(9)7-14-5-4-12-15-8-17-16-12/h2-3,6,8,14H,4-5,7H2,1H3.
What are the key properties of N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine has a molecular weight of 235.26 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is sourced from PubChem (CID 114183458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).