3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile

C14H17N3O — CID 21455630

IUPAC3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile
SMILESCOc1ccc(C)cc1N(CCC#N)CCC#N
InChIInChI=1S/C14H17N3O/c1-12-5-6-14(18-2)13(11-12)17(9-3-7-15)10-4-8-16/h5-6,11H,3-4,9-10H2,1-2H3
InChIKeyWAKXJJFBKKMVOL-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.64
Rot. Bonds6

About 3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile

3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile (PubChem CID 21455630) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile
PubChem CID21455630
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile
SMILESCOc1ccc(C)cc1N(CCC#N)CCC#N
InChIInChI=1S/C14H17N3O/c1-12-5-6-14(18-2)13(11-12)17(9-3-7-15)10-4-8-16/h5-6,11H,3-4,9-10H2,1-2H3
InChIKeyWAKXJJFBKKMVOL-UHFFFAOYSA-N
XLogP2.64
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-(2-hydroxyethyl)-2-methoxyanilino]propanenitrile
CID 156774848
2-[N-(2-acetyloxyethyl)-2-methoxy-5-methylanilino]ethyl acetate
CID 57325233
N-(2-cyanoethyl)-N-ethyl-2-methoxy-5-methylbenzamide
CID 62503533
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899
1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea
CID 3859282
N-ethyl-2-methoxy-N,5-dimethylaniline
CID 58577971
1-cyano-N-(2-methoxy-5-methylphenyl)-N-methylformamide
CID 115171963
2-[N-(hydroxymethyl)-2-methoxy-5-methylanilino]acetaldehyde
CID 142942704
2-[2-[N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-5-methylanilino]ethoxy]ethanol;2-methoxy-5-methylaniline
CID 161365967
4-amino-4-(2-methoxy-5-methylphenyl)butanenitrile
CID 116939962
tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium
CID 140580932
3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile
CID 21484933

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile (CID 21455630) is 3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile is COc1ccc(C)cc1N(CCC#N)CCC#N.
What is the InChIKey of 3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile?
The InChIKey is WAKXJJFBKKMVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-12-5-6-14(18-2)13(11-12)17(9-3-7-15)10-4-8-16/h5-6,11H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile?
3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile has a molecular weight of 243.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile is sourced from PubChem (CID 21455630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).