(1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine

C17H17N3O — CID 103822421

IUPAC(1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESC[C@H](N)c1nc(C(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C17H17N3O/c1-12(18)17-19-16(20-21-17)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,18H2,1H3/t12-/m0/s1
InChIKeyZUVUGMUHBRGKIF-LBPRGKRZSA-N
MW279.34 g/mol
LogP3.27
Rot. Bonds4

About (1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine

(1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 103822421) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID103822421
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESC[C@H](N)c1nc(C(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C17H17N3O/c1-12(18)17-19-16(20-21-17)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,18H2,1H3/t12-/m0/s1
InChIKeyZUVUGMUHBRGKIF-LBPRGKRZSA-N
XLogP3.27
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanol
CID 63346229
(1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899946
1-[5-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 62098753
2-phenyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 62884547
(3-benzhydryl-1,2,4-oxadiazol-5-yl)methanol
CID 63758125
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1-phenylpropan-1-amine
CID 104847428
1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 116743797
[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 116703136
(1R)-1-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899768
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 116733106
[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 116701976
1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63080701

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of (1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine (CID 103822421) is (1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for (1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine is C[C@H](N)c1nc(C(c2ccccc2)c2ccccc2)no1.
What is the InChIKey of (1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is ZUVUGMUHBRGKIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12(18)17-19-16(20-21-17)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,18H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine?
(1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 279.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 103822421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).