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

C13H17N3O — CID 107911783

IUPAC(1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@H](C)NCc2noc(C)n2)cc1
InChIInChI=1S/C13H17N3O/c1-9-4-6-12(7-5-9)10(2)14-8-13-15-11(3)17-16-13/h4-7,10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyDBOZUWVTRMYWAZ-JTQLQIEISA-N
MW231.30 g/mol
LogP2.54
Rot. Bonds4

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

(1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine (PubChem CID 107911783) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine
PubChem CID107911783
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@H](C)NCc2noc(C)n2)cc1
InChIInChI=1S/C13H17N3O/c1-9-4-6-12(7-5-9)10(2)14-8-13-15-11(3)17-16-13/h4-7,10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyDBOZUWVTRMYWAZ-JTQLQIEISA-N
XLogP2.54
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103827365
1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 113350417
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)propan-1-amine
CID 113350444
5-methyl-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]ethyl]phenol
CID 114182895
1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103912882
(1R)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 107911793
1-(1-ethylpyrazol-4-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 106392043
(1S)-1-(2-chlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103916398
4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746517
1-(5-fluoro-2-pyridinyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 106391684
1-(2,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 106391621
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 103721585

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine (CID 107911783) is (1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine is Cc1ccc([C@H](C)NCc2noc(C)n2)cc1.
What is the InChIKey of (1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine?
The InChIKey is DBOZUWVTRMYWAZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-4-6-12(7-5-9)10(2)14-8-13-15-11(3)17-16-13/h4-7,10,14H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine?
(1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine has a molecular weight of 231.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 107911783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).