2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile

C23H25N3O — CID 88558857

IUPAC2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile
SMILESCCCCN(c1ccc(C=C(C#N)C#N)c(C)c1)C(C)(O)c1ccccc1
InChIInChI=1S/C23H25N3O/c1-4-5-13-26(23(3,27)21-9-7-6-8-10-21)22-12-11-20(18(2)14-22)15-19(16-24)17-25/h6-12,14-15,27H,4-5,13H2,1-3H3
InChIKeyHMAFIZQWHCLSBL-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.90
Rot. Bonds7

About 2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile

2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile (PubChem CID 88558857) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile
PubChem CID88558857
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile
SMILESCCCCN(c1ccc(C=C(C#N)C#N)c(C)c1)C(C)(O)c1ccccc1
InChIInChI=1S/C23H25N3O/c1-4-5-13-26(23(3,27)21-9-7-6-8-10-21)22-12-11-20(18(2)14-22)15-19(16-24)17-25/h6-12,14-15,27H,4-5,13H2,1-3H3
InChIKeyHMAFIZQWHCLSBL-UHFFFAOYSA-N
XLogP4.90
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[ethyl-(1-methoxy-1-phenylbutyl)amino]-2-methylphenyl]methylidene]propanedinitrile
CID 88573719
2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile
CID 21288905
2-benzylidenepropanedinitrile;1-chloropentane
CID 175325139
2-[[2,7-bis[4-(dibutylamino)phenyl]furo[2,3-e][1]benzofuran-5-yl]methylidene]propanedinitrile
CID 132595690
2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile
CID 88856819
(Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide
CID 5356197
2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
CID 20653361
3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide
CID 22914030
2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile
CID 163854682
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785
1-[ethoxy(methyl)amino]-1-phenylethanol
CID 88599607
2-[(2,3-dimethylphenyl)methylidene]propanedinitrile
CID 130159320

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile (CID 88558857) is 2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile is CCCCN(c1ccc(C=C(C#N)C#N)c(C)c1)C(C)(O)c1ccccc1.
What is the InChIKey of 2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile?
The InChIKey is HMAFIZQWHCLSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-4-5-13-26(23(3,27)21-9-7-6-8-10-21)22-12-11-20(18(2)14-22)15-19(16-24)17-25/h6-12,14-15,27H,4-5,13H2,1-3H3.
What are the key properties of 2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile?
2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile has a molecular weight of 359.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[butyl-(1-hydroxy-1-phenylethyl)amino]-2-methylphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 88558857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).