(1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C12H23N3O — CID 104899383

IUPAC(1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)CCc1noc([C@@H](N)C(C)(C)C)n1
InChIInChI=1S/C12H23N3O/c1-8(2)6-7-9-14-11(16-15-9)10(13)12(3,4)5/h8,10H,6-7,13H2,1-5H3/t10-/m1/s1
InChIKeyDQZCWFROGPSQIJ-SNVBAGLBSA-N
MW225.34 g/mol
LogP2.70
Rot. Bonds4

About (1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

(1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 104899383) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID104899383
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)CCc1noc([C@@H](N)C(C)(C)C)n1
InChIInChI=1S/C12H23N3O/c1-8(2)6-7-9-14-11(16-15-9)10(13)12(3,4)5/h8,10H,6-7,13H2,1-5H3/t10-/m1/s1
InChIKeyDQZCWFROGPSQIJ-SNVBAGLBSA-N
XLogP2.70
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2,2-dimethyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 93258995
(1R)-2,2-dimethyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94552169
(1S)-2,2-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104899376
(1S)-1-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899660
(1R)-1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899466
(1S)-2,2-dimethyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 93057363
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 65137477
1-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 102926817
4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685815
(1S)-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103472815
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 43470432
2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 104847420

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of (1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 104899383) is (1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for (1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for (1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CC(C)CCc1noc([C@@H](N)C(C)(C)C)n1.
What is the InChIKey of (1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is DQZCWFROGPSQIJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23N3O/c1-8(2)6-7-9-14-11(16-15-9)10(13)12(3,4)5/h8,10H,6-7,13H2,1-5H3/t10-/m1/s1.
What are the key properties of (1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
(1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 225.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 104899383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).