4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile

C24H23N5O — CID 72948288

IUPAC4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile
SMILESCNCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C24H23N5O/c1-15-8-18(13-26)9-16(2)24(15)30-23-11-22(21(27)10-19(23)14-28-3)29-20-6-4-17(12-25)5-7-20/h4-11,28-29H,14,27H2,1-3H3
InChIKeyDPNKNLPTCJIASG-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.88
Rot. Bonds6

About 4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile

4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile (PubChem CID 72948288) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile
PubChem CID72948288
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile
SMILESCNCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C24H23N5O/c1-15-8-18(13-26)9-16(2)24(15)30-23-11-22(21(27)10-19(23)14-28-3)29-20-6-4-17(12-25)5-7-20/h4-11,28-29H,14,27H2,1-3H3
InChIKeyDPNKNLPTCJIASG-UHFFFAOYSA-N
XLogP4.88
TPSA106.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.88
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

4-[2-Amino-5-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]-4-(hydroxymethyl)anilino]benzonitrile
CID 66561432
4-[2-Amino-5-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile
CID 72950508
[5-Amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]phenyl]methyl acetate
CID 72950510
3-[2-Methyl-3-(piperazin-1-yl)phenoxymethyl]benzonitrile
CID 25263306
4-[2-amino-5-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]anilino]benzonitrile
CID 49851085
4-[2-amino-5-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-4-nitro-anilino]benzonitrile
CID 49851087
4-[2-amino-5-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-4-(hydroxymethyl)anilino]benzonitrile
CID 57404457
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]benzamide
CID 70695822
[5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate
CID 72948835
4-[2-Amino-4-bromo-5-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]anilino]benzonitrile
CID 127043726
Benzonitrile, 4-[4-amino-5-[(4-cyanophenyl)amino]-2-nitrophenoxy]-3,5-dimethyl-
CID 25265802
4-[3-(4-Cyanoanilino)-4-nitro-phenoxy]-3,5-dimethyl-benzonitrile
CID 49777923

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile (CID 72948288) is 4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile is CNCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C.
What is the InChIKey of 4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile?
The InChIKey is DPNKNLPTCJIASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-15-8-18(13-26)9-16(2)24(15)30-23-11-22(21(27)10-19(23)14-28-3)29-20-6-4-17(12-25)5-7-20/h4-11,28-29H,14,27H2,1-3H3.
What are the key properties of 4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile?
4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile has a molecular weight of 397.48 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 72948288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).