(2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine

C14H27N3O — CID 104916121

IUPAC(2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
SMILESCC(C)CC(CN)Cc1nc(CC(C)(C)C)no1
InChIInChI=1S/C14H27N3O/c1-10(2)6-11(9-15)7-13-16-12(17-18-13)8-14(3,4)5/h10-11H,6-9,15H2,1-5H3
InChIKeyFKRDCXQRTBLJDM-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.82
Rot. Bonds6

About (2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine

(2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine (PubChem CID 104916121) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is (2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name(2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
PubChem CID104916121
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name(2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
SMILESCC(C)CC(CN)Cc1nc(CC(C)(C)C)no1
InChIInChI=1S/C14H27N3O/c1-10(2)6-11(9-15)7-13-16-12(17-18-13)8-14(3,4)5/h10-11H,6-9,15H2,1-5H3
InChIKeyFKRDCXQRTBLJDM-UHFFFAOYSA-N
XLogP2.82
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine
CID 104916154
1-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 63892002
(2S)-4-methyl-2-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
CID 104916110
(2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
CID 104916136
N-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 63891054
1-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64671674
1-cyclopropyl-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63892201
(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107917833
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 63890830
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65221685
(2S)-2-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916111
(2S)-4-methyl-2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
CID 104916138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The IUPAC name of (2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine (CID 104916121) is (2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine.
What is the SMILES notation for (2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The canonical SMILES for (2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine is CC(C)CC(CN)Cc1nc(CC(C)(C)C)no1.
What is the InChIKey of (2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The InChIKey is FKRDCXQRTBLJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-10(2)6-11(9-15)7-13-16-12(17-18-13)8-14(3,4)5/h10-11H,6-9,15H2,1-5H3.
What are the key properties of (2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
(2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine has a molecular weight of 253.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 104916121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).