4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile

C16H20N4O — CID 94104043

IUPAC4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile
SMILESCCCc1noc([C@@H](C)N(C)Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C16H20N4O/c1-4-5-15-18-16(21-19-15)12(2)20(3)11-14-8-6-13(10-17)7-9-14/h6-9,12H,4-5,11H2,1-3H3/t12-/m1/s1
InChIKeyRKPUWJSLMGORMQ-GFCCVEGCSA-N
MW284.36 g/mol
LogP3.09
Rot. Bonds6

About 4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile

4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile (PubChem CID 94104043) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile
PubChem CID94104043
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile
SMILESCCCc1noc([C@@H](C)N(C)Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C16H20N4O/c1-4-5-15-18-16(21-19-15)12(2)20(3)11-14-8-6-13(10-17)7-9-14/h6-9,12H,4-5,11H2,1-3H3/t12-/m1/s1
InChIKeyRKPUWJSLMGORMQ-GFCCVEGCSA-N
XLogP3.09
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[ethyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]ethyl]benzonitrile
CID 56818769
(1R)-N-[(2-methoxyphenyl)methyl]-N-methyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 95282474
1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 78843166
4-[[[(1R)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]benzonitrile
CID 39976766
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
4-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]benzonitrile
CID 60964750
ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate
CID 129369530
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 122140721
4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile
CID 42957834
4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile
CID 87016428
N-[(3,4-dichlorophenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 78848057
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 43670441

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile (CID 94104043) is 4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile is CCCc1noc([C@@H](C)N(C)Cc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile?
The InChIKey is RKPUWJSLMGORMQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O/c1-4-5-15-18-16(21-19-15)12(2)20(3)11-14-8-6-13(10-17)7-9-14/h6-9,12H,4-5,11H2,1-3H3/t12-/m1/s1.
What are the key properties of 4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile?
4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile has a molecular weight of 284.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 94104043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).