(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride

C14H20ClN3O — CID 119999979

IUPAC(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
SMILESCCc1ccc(-c2noc([C@@H](N)C(C)C)n2)cc1.Cl
InChIInChI=1S/C14H19N3O.ClH/c1-4-10-5-7-11(8-6-10)13-16-14(18-17-13)12(15)9(2)3;/h5-9,12H,4,15H2,1-3H3;1H/t12-;/m0./s1
InChIKeyVTAQEBFBKYYUFB-YDALLXLXSA-N
MW281.79 g/mol
LogP3.38
Rot. Bonds4

About (1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride

(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride (PubChem CID 119999979) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is (1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
PubChem CID119999979
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
SMILESCCc1ccc(-c2noc([C@@H](N)C(C)C)n2)cc1.Cl
InChIInChI=1S/C14H19N3O.ClH/c1-4-10-5-7-11(8-6-10)13-16-14(18-17-13)12(15)9(2)3;/h5-9,12H,4,15H2,1-3H3;1H/t12-;/m0./s1
InChIKeyVTAQEBFBKYYUFB-YDALLXLXSA-N
XLogP3.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43625121
3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole
CID 99827635
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685798
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 29047795
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901533
5-chloro-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 60984935
(1S)-2-methyl-1-(3-quinoxalin-6-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104901617
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 43627406
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120833726
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348432
1-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N,2-trimethylpropan-1-amine
CID 120893373
(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847309

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride (CID 119999979) is (1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride is CCc1ccc(-c2noc([C@@H](N)C(C)C)n2)cc1.Cl.
What is the InChIKey of (1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride?
The InChIKey is VTAQEBFBKYYUFB-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19N3O.ClH/c1-4-10-5-7-11(8-6-10)13-16-14(18-17-13)12(15)9(2)3;/h5-9,12H,4,15H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride?
(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride has a molecular weight of 281.79 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 119999979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).