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

C9H18N4O — CID 79077153

IUPAC1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1nc(CN(C)C)no1
InChIInChI=1S/C9H18N4O/c1-6(2)8(10)9-11-7(12-14-9)5-13(3)4/h6,8H,5,10H2,1-4H3
InChIKeySJIAUCODCDBHTQ-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.79
Rot. Bonds4

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

1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 79077153) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID79077153
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1nc(CN(C)C)no1
InChIInChI=1S/C9H18N4O/c1-6(2)8(10)9-11-7(12-14-9)5-13(3)4/h6,8H,5,10H2,1-4H3
InChIKeySJIAUCODCDBHTQ-UHFFFAOYSA-N
XLogP0.79
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]ethanamine;methane
CID 162061576
(1R)-1-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901611
(1R)-2-methyl-1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901635
(1R)-1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901558
(1S)-2-methyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113310656
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 79076954
ethyl 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 79475173
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62828439
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 61375320
(1R)-1-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901643
1-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine
CID 63717020
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 55133173

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 79077153) is 1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CC(C)C(N)c1nc(CN(C)C)no1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is SJIAUCODCDBHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-6(2)8(10)9-11-7(12-14-9)5-13(3)4/h6,8H,5,10H2,1-4H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 198.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 79077153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).