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

C11H13Cl2N3O — CID 119947822

IUPAC(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
SMILESCC[C@H](N)c1nc(-c2cccc(Cl)c2)no1.Cl
InChIInChI=1S/C11H12ClN3O.ClH/c1-2-9(13)11-14-10(15-16-11)7-4-3-5-8(12)6-7;/h3-6,9H,2,13H2,1H3;1H/t9-;/m0./s1
InChIKeyBYFMYQNTTAOUQY-FVGYRXGTSA-N
MW274.15 g/mol
LogP3.22
Rot. Bonds3

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

(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride (PubChem CID 119947822) has the molecular formula C11H13Cl2N3O and a molecular weight of 274.15 g/mol. Its IUPAC name is (1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
PubChem CID119947822
Molecular FormulaC11H13Cl2N3O
Molecular Weight274.15 g/mol
Exact Mass273.04
IUPAC Name(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
SMILESCC[C@H](N)c1nc(-c2cccc(Cl)c2)no1.Cl
InChIInChI=1S/C11H12ClN3O.ClH/c1-2-9(13)11-14-10(15-16-11)7-4-3-5-8(12)6-7;/h3-6,9H,2,13H2,1H3;1H/t9-;/m0./s1
InChIKeyBYFMYQNTTAOUQY-FVGYRXGTSA-N
XLogP3.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 43152100
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93350969
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine
CID 61016877
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832392
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
(1S)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057410
(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 155272203
(1S)-1-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 94549155
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 63093086
methyl (3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 67070965

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride (CID 119947822) is (1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride is CC[C@H](N)c1nc(-c2cccc(Cl)c2)no1.Cl.
What is the InChIKey of (1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
The InChIKey is BYFMYQNTTAOUQY-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12ClN3O.ClH/c1-2-9(13)11-14-10(15-16-11)7-4-3-5-8(12)6-7;/h3-6,9H,2,13H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride has a molecular weight of 274.15 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 119947822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).