(2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol

C15H21N3O2 — CID 67600608

IUPAC(2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol
SMILESCc1cccc(Cc2nnc(C(C)(C)[C@H](N)CO)o2)c1
InChIInChI=1S/C15H21N3O2/c1-10-5-4-6-11(7-10)8-13-17-18-14(20-13)15(2,3)12(16)9-19/h4-7,12,19H,8-9,16H2,1-3H3/t12-/m1/s1
InChIKeyQZYQTIUVWWMYIC-GFCCVEGCSA-N
MW275.35 g/mol
LogP1.57
Rot. Bonds5

About (2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol

(2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol (PubChem CID 67600608) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol
PubChem CID67600608
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol
SMILESCc1cccc(Cc2nnc(C(C)(C)[C@H](N)CO)o2)c1
InChIInChI=1S/C15H21N3O2/c1-10-5-4-6-11(7-10)8-13-17-18-14(20-13)15(2,3)12(16)9-19/h4-7,12,19H,8-9,16H2,1-3H3/t12-/m1/s1
InChIKeyQZYQTIUVWWMYIC-GFCCVEGCSA-N
XLogP1.57
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 70020571
3-methyl-4-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-2-amine
CID 67601426
2-methyl-N-[[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62388568
2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
CID 62856536
5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole
CID 53418563
acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
CID 142315985
tert-butyl-dimethyl-[(3-methylphenyl)methoxy]silane
CID 22967275
1-[2-[(3-methylphenyl)methyl]-1,3-oxazol-4-yl]propan-2-amine
CID 115083806
2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 146324623
4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine
CID 103311693
[1,1,1-trifluoro-3-(3-methylphenyl)propan-2-yl]hydrazine
CID 105215650
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol?
The IUPAC name of (2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol (CID 67600608) is (2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol is Cc1cccc(Cc2nnc(C(C)(C)[C@H](N)CO)o2)c1.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol?
The InChIKey is QZYQTIUVWWMYIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-5-4-6-11(7-10)8-13-17-18-14(20-13)15(2,3)12(16)9-19/h4-7,12,19H,8-9,16H2,1-3H3/t12-/m1/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol?
(2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol has a molecular weight of 275.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol is sourced from PubChem (CID 67600608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).