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

C16H21N3O — CID 104900094

IUPAC(1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(C2(c3ccccc3)CC2)no1
InChIInChI=1S/C16H21N3O/c1-3-11(2)13(17)14-18-15(19-20-14)16(9-10-16)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10,17H2,1-2H3/t11-,13-/m0/s1
InChIKeyCBVJQEDHRNNGBU-AAEUAGOBSA-N
MW271.36 g/mol
LogP3.20
Rot. Bonds5

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

(1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104900094) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104900094
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(C2(c3ccccc3)CC2)no1
InChIInChI=1S/C16H21N3O/c1-3-11(2)13(17)14-18-15(19-20-14)16(9-10-16)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10,17H2,1-2H3/t11-,13-/m0/s1
InChIKeyCBVJQEDHRNNGBU-AAEUAGOBSA-N
XLogP3.20
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine with MolForge

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Related Compounds

1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63080701
(1R)-1-[3-(1-phenylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915277
(1S)-1-[3-(1-phenylcyclopentyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 95010794
3-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350169
(1S,2S)-2-methyl-1-[3-(1-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900251
(1S)-1-[3-(1-phenylcyclopentyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565318
1-[3-(1-phenylcyclopentyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63349809
(2R)-2-amino-2-[3-(1-phenylcyclopentyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915702
(2S)-2-amino-2-[3-(4-phenyloxan-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915705
2-amino-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66166712
1-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 116741786
2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073143

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104900094) is (1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC[C@H](C)[C@H](N)c1nc(C2(c3ccccc3)CC2)no1.
What is the InChIKey of (1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is CBVJQEDHRNNGBU-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-11(2)13(17)14-18-15(19-20-14)16(9-10-16)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10,17H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 271.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104900094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).