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

C16H23N3O — CID 104904134

IUPAC(1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCc1ccc(Cc2noc([C@@H](N)CC(C)C)n2)cc1C
InChIInChI=1S/C16H23N3O/c1-10(2)7-14(17)16-18-15(19-20-16)9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14H,7,9,17H2,1-4H3/t14-/m0/s1
InChIKeyLCQNKGMAOFFFQT-AWEZNQCLSA-N
MW273.38 g/mol
LogP3.32
Rot. Bonds5

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

(1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 104904134) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID104904134
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCc1ccc(Cc2noc([C@@H](N)CC(C)C)n2)cc1C
InChIInChI=1S/C16H23N3O/c1-10(2)7-14(17)16-18-15(19-20-16)9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14H,7,9,17H2,1-4H3/t14-/m0/s1
InChIKeyLCQNKGMAOFFFQT-AWEZNQCLSA-N
XLogP3.32
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-3-methyl-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 94400325
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 55133173
(1R)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 94893179
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62901123
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62901288
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540137
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63352547
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62901112
1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 61264013
(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104880721
(1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880736
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915242

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 104904134) is (1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is Cc1ccc(Cc2noc([C@@H](N)CC(C)C)n2)cc1C.
What is the InChIKey of (1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is LCQNKGMAOFFFQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O/c1-10(2)7-14(17)16-18-15(19-20-16)9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14H,7,9,17H2,1-4H3/t14-/m0/s1.
What are the key properties of (1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
(1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 273.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 104904134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).