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

C16H23N3O2 — CID 116703230

IUPAC4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCCOC(c1noc(CCc2ccc(N)cc2)n1)C(C)C
InChIInChI=1S/C16H23N3O2/c1-4-20-15(11(2)3)16-18-14(21-19-16)10-7-12-5-8-13(17)9-6-12/h5-6,8-9,11,15H,4,7,10,17H2,1-3H3
InChIKeyHDJQMQJMRIKWES-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.17
Rot. Bonds7

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

4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 116703230) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID116703230
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCCOC(c1noc(CCc2ccc(N)cc2)n1)C(C)C
InChIInChI=1S/C16H23N3O2/c1-4-20-15(11(2)3)16-18-14(21-19-16)10-7-12-5-8-13(17)9-6-12/h5-6,8-9,11,15H,4,7,10,17H2,1-3H3
InChIKeyHDJQMQJMRIKWES-UHFFFAOYSA-N
XLogP3.17
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-7-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]heptanamide
CID 46190756
4-[(3-Methyl-1,2,4-oxadiazol-5-yl)methyl]aniline hydrochloride
CID 75480866
4-[(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline hydrochloride
CID 75480839
4-{[3-(Propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}aniline hydrochloride
CID 75480858
5-(2-Cyclohexylethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 802986
N,N-dimethyl-4-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}aniline
CID 72855088
2-cyclopropyl-N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]acetamide
CID 122131592
N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide
CID 122131595
2-Methyl-4-[[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 140152782
4-[[3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 43329976
N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51127377
(5S)-N-[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 52536058

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 116703230) is 4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is CCOC(c1noc(CCc2ccc(N)cc2)n1)C(C)C.
What is the InChIKey of 4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is HDJQMQJMRIKWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-20-15(11(2)3)16-18-14(21-19-16)10-7-12-5-8-13(17)9-6-12/h5-6,8-9,11,15H,4,7,10,17H2,1-3H3.
What are the key properties of 4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 289.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 116703230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).