4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile

C24H23N5O — CID 66561433

IUPAC4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1N
InChIInChI=1S/C24H23N5O/c1-15-10-18(4-3-9-25)11-16(2)24(15)30-23-13-22(20(27)12-21(23)28)29-19-7-5-17(14-26)6-8-19/h5-8,10-13,29H,3-4,27-28H2,1-2H3
InChIKeyJFAGJKXEJFTWQQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.33
Rot. Bonds6

About 4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile

4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile (PubChem CID 66561433) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile.

Molecular Properties

Compound Name4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
PubChem CID66561433
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1N
InChIInChI=1S/C24H23N5O/c1-15-10-18(4-3-9-25)11-16(2)24(15)30-23-13-22(20(27)12-21(23)28)29-19-7-5-17(14-26)6-8-19/h5-8,10-13,29H,3-4,27-28H2,1-2H3
InChIKeyJFAGJKXEJFTWQQ-UHFFFAOYSA-N
XLogP5.33
TPSA120.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate
CID 127044390
5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid
CID 123724384
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide
CID 70695822
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
CID 70695821
4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile
CID 72950509
4-(5-amino-2-methylanilino)benzonitrile
CID 62588662
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619
4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile
CID 123757573
4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
CID 46191264
4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
CID 134816025
4-(2,4-dimethylanilino)benzonitrile
CID 29269980

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
The IUPAC name of 4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile (CID 66561433) is 4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile.
What is the SMILES notation for 4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
The canonical SMILES for 4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile is Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1N.
What is the InChIKey of 4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
The InChIKey is JFAGJKXEJFTWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-15-10-18(4-3-9-25)11-16(2)24(15)30-23-13-22(20(27)12-21(23)28)29-19-7-5-17(14-26)6-8-19/h5-8,10-13,29H,3-4,27-28H2,1-2H3.
What are the key properties of 4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile?
4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile has a molecular weight of 397.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile is sourced from PubChem (CID 66561433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).