3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile

C14H16N4O — CID 106417143

IUPAC3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile
SMILESCc1noc(CCNC(CC#N)c2ccccc2)n1
InChIInChI=1S/C14H16N4O/c1-11-17-14(19-18-11)8-10-16-13(7-9-15)12-5-3-2-4-6-12/h2-6,13,16H,7-8,10H2,1H3
InChIKeyKMAXZTUHOOQIRH-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.17
Rot. Bonds6

About 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile

3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile (PubChem CID 106417143) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile
PubChem CID106417143
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile
SMILESCc1noc(CCNC(CC#N)c2ccccc2)n1
InChIInChI=1S/C14H16N4O/c1-11-17-14(19-18-11)8-10-16-13(7-9-15)12-5-3-2-4-6-12/h2-6,13,16H,7-8,10H2,1H3
InChIKeyKMAXZTUHOOQIRH-UHFFFAOYSA-N
XLogP2.17
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenylpropan-1-amine
CID 103901524
(2R,3S)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylbutan-2-amine
CID 97065414
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pentanenitrile
CID 106417030
3-[2-(2-methylphenyl)ethylamino]-3-phenylpropanenitrile
CID 79749127
1-(3-fluorophenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propan-1-amine
CID 102612965
1-(2-methoxyphenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propan-1-amine
CID 103901588
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid
CID 106416924
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-pyridin-2-ylethanamine
CID 103901521
1-(4-iodophenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 103901575
3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile
CID 106047150
3-(pent-3-ynylamino)-3-phenylpropanenitrile
CID 116643737
2-(3,3-diphenylpropyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111233567

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile?
The IUPAC name of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile (CID 106417143) is 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile is Cc1noc(CCNC(CC#N)c2ccccc2)n1.
What is the InChIKey of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile?
The InChIKey is KMAXZTUHOOQIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-11-17-14(19-18-11)8-10-16-13(7-9-15)12-5-3-2-4-6-12/h2-6,13,16H,7-8,10H2,1H3.
What are the key properties of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile?
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile has a molecular weight of 256.31 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-phenylpropanenitrile is sourced from PubChem (CID 106417143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).