4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline

C13H17N3O2 — CID 95337872

IUPAC4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCCOc1ccc(N[C@@H](C)c2nc(C)no2)cc1
InChIInChI=1S/C13H17N3O2/c1-4-17-12-7-5-11(6-8-12)14-9(2)13-15-10(3)16-18-13/h5-9,14H,4H2,1-3H3/t9-/m0/s1
InChIKeyBJULZTXXJGOPQO-VIFPVBQESA-N
MW247.30 g/mol
LogP2.95
Rot. Bonds5

About 4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline

4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 95337872) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID95337872
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCCOc1ccc(N[C@@H](C)c2nc(C)no2)cc1
InChIInChI=1S/C13H17N3O2/c1-4-17-12-7-5-11(6-8-12)14-9(2)13-15-10(3)16-18-13/h5-9,14H,4H2,1-3H3/t9-/m0/s1
InChIKeyBJULZTXXJGOPQO-VIFPVBQESA-N
XLogP2.95
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile
CID 94814051
4-ethoxy-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 25357173
4-phenoxy-N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 34273923
6-[(1S)-1-(4-ethoxyanilino)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 41260428
5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 97228289
2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 51729270
1-(4-ethoxyphenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 103901530
2-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-5-amine
CID 47027516
2-(4-ethoxyanilino)-N-methylpropanamide
CID 43085866
5-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1,3-dihydrobenzimidazol-2-one
CID 34282424
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylaniline
CID 43093553
N-[4-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]phenyl]acetamide
CID 95306662

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 95337872) is 4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is CCOc1ccc(N[C@@H](C)c2nc(C)no2)cc1.
What is the InChIKey of 4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is BJULZTXXJGOPQO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-17-12-7-5-11(6-8-12)14-9(2)13-15-10(3)16-18-13/h5-9,14H,4H2,1-3H3/t9-/m0/s1.
What are the key properties of 4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 247.30 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 95337872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).