3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile

C22H26N2O2 — CID 10784072

IUPAC3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile
SMILESCCCCCCN(c1cccc(C#N)c1)c1cccc(C2OCCO2)c1
InChIInChI=1S/C22H26N2O2/c1-2-3-4-5-12-24(20-10-6-8-18(15-20)17-23)21-11-7-9-19(16-21)22-25-13-14-26-22/h6-11,15-16,22H,2-5,12-14H2,1H3
InChIKeyRNJHIPMTRZNVNP-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.32
Rot. Bonds8

About 3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile

3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile (PubChem CID 10784072) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile.

Molecular Properties

Compound Name3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile
PubChem CID10784072
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile
SMILESCCCCCCN(c1cccc(C#N)c1)c1cccc(C2OCCO2)c1
InChIInChI=1S/C22H26N2O2/c1-2-3-4-5-12-24(20-10-6-8-18(15-20)17-23)21-11-7-9-19(16-21)22-25-13-14-26-22/h6-11,15-16,22H,2-5,12-14H2,1H3
InChIKeyRNJHIPMTRZNVNP-UHFFFAOYSA-N
XLogP5.32
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile
CID 65161053
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
butane;N-octyl-N-phenylaniline
CID 175431375
3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile
CID 101011667
3-(N-hexadecylanilino)phenol
CID 21083116
2-(3-ethynylphenyl)-1,3-dioxolane
CID 19897393
3-[2-[methyl(propyl)amino]cyclopropyl]benzonitrile
CID 174500203
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
3-[methyl-[3-(propylamino)propyl]amino]benzonitrile
CID 62982409
3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
3-[bis(trimethylsilyl)amino]benzonitrile
CID 66602819
3-[(2S)-oxiran-2-yl]benzonitrile
CID 53471231

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile?
The IUPAC name of 3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile (CID 10784072) is 3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile.
What is the SMILES notation for 3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile?
The canonical SMILES for 3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile is CCCCCCN(c1cccc(C#N)c1)c1cccc(C2OCCO2)c1.
What is the InChIKey of 3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile?
The InChIKey is RNJHIPMTRZNVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-3-4-5-12-24(20-10-6-8-18(15-20)17-23)21-11-7-9-19(16-21)22-25-13-14-26-22/h6-11,15-16,22H,2-5,12-14H2,1H3.
What are the key properties of 3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile?
3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile has a molecular weight of 350.46 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dioxolan-2-yl)-N-hexylanilino]benzonitrile is sourced from PubChem (CID 10784072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).