4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline

C12H16N4O2 — CID 107209241

IUPAC4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1-c1nc(CN(C)C)no1
InChIInChI=1S/C12H16N4O2/c1-16(2)7-11-14-12(18-15-11)9-5-4-8(13)6-10(9)17-3/h4-6H,7,13H2,1-3H3
InChIKeyYSZFHGSFMSFVNQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.39
Rot. Bonds4

About 4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline

4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline (PubChem CID 107209241) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
PubChem CID107209241
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1-c1nc(CN(C)C)no1
InChIInChI=1S/C12H16N4O2/c1-16(2)7-11-14-12(18-15-11)9-5-4-8(13)6-10(9)17-3/h4-6H,7,13H2,1-3H3
InChIKeyYSZFHGSFMSFVNQ-UHFFFAOYSA-N
XLogP1.39
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107209176
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209228
5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79077569
4-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209217
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 99988179
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209288
2-amino-6-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712755
1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62647161
3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094637
[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 16767461
3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 61398974
3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114002284

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
The IUPAC name of 4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline (CID 107209241) is 4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline is COc1cc(N)ccc1-c1nc(CN(C)C)no1.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
The InChIKey is YSZFHGSFMSFVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-16(2)7-11-14-12(18-15-11)9-5-4-8(13)6-10(9)17-3/h4-6H,7,13H2,1-3H3.
What are the key properties of 4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline has a molecular weight of 248.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline is sourced from PubChem (CID 107209241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).