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

C15H20ClN3O2 — CID 154834758

IUPAC3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCOc1ccc(NCc2nc(CC(C)C)no2)cc1Cl
InChIInChI=1S/C15H20ClN3O2/c1-4-20-13-6-5-11(8-12(13)16)17-9-15-18-14(19-21-15)7-10(2)3/h5-6,8,10,17H,4,7,9H2,1-3H3
InChIKeyWACKVTJAPJTOIY-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.93
Rot. Bonds7

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

3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 154834758) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID154834758
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCOc1ccc(NCc2nc(CC(C)C)no2)cc1Cl
InChIInChI=1S/C15H20ClN3O2/c1-4-20-13-6-5-11(8-12(13)16)17-9-15-18-14(19-21-15)7-10(2)3/h5-6,8,10,17H,4,7,9H2,1-3H3
InChIKeyWACKVTJAPJTOIY-UHFFFAOYSA-N
XLogP3.93
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.93
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

3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline
CID 60535429
N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
CID 154834769
4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile
CID 134018323
2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 55893231
2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 126789495
3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 54864080
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584
N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine
CID 115198257
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline
CID 54864090
4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 106814591
3-chloro-4-ethoxy-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 103347663
5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 112828353

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 154834758) is 3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is CCOc1ccc(NCc2nc(CC(C)C)no2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is WACKVTJAPJTOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-4-20-13-6-5-11(8-12(13)16)17-9-15-18-14(19-21-15)7-10(2)3/h5-6,8,10,17H,4,7,9H2,1-3H3.
What are the key properties of 3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 309.80 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 154834758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).