4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline

C21H32N2O2 — CID 19880462

IUPAC4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline
SMILESCN(C)c1ccccc1.N#CCCCC1(C2CCCCC2)OCCO1
InChIInChI=1S/C13H21NO2.C8H11N/c14-9-5-4-8-13(15-10-11-16-13)12-6-2-1-3-7-12;1-9(2)8-6-4-3-5-7-8/h12H,1-8,10-11H2;3-7H,1-2H3
InChIKeyFRRIWVHJZKPKMC-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.76
Rot. Bonds5

About 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline

4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline (PubChem CID 19880462) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline.

Molecular Properties

Compound Name4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline
PubChem CID19880462
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline
SMILESCN(C)c1ccccc1.N#CCCCC1(C2CCCCC2)OCCO1
InChIInChI=1S/C13H21NO2.C8H11N/c14-9-5-4-8-13(15-10-11-16-13)12-6-2-1-3-7-12;1-9(2)8-6-4-3-5-7-8/h12H,1-8,10-11H2;3-7H,1-2H3
InChIKeyFRRIWVHJZKPKMC-UHFFFAOYSA-N
XLogP4.76
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine
CID 67828273
N,N-dimethylaniline;4-[2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-2-yl]butanenitrile
CID 19880443
3-(N-cyclohexylanilino)propanenitrile
CID 43183263
N,N-dimethylaniline;hydrofluoride
CID 160775229
N-(2-cyanoethyl)-2-cyclohexyl-N-phenylacetamide
CID 28780447
N,N-dimethylaniline
CID 70392672
6-(N-phenylanilino)hex-5-ynenitrile
CID 67453550
3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile
CID 116521793
4-[benzyl-methyl-(oxan-2-yl)silyl]butanenitrile
CID 69047618
N,N-dimethylaniline;hydron
CID 174471199
N,N-dimethylaniline;nickel
CID 158294400
N,N-dimethylaniline;mercury
CID 158660084

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline?
The IUPAC name of 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline (CID 19880462) is 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline.
What is the SMILES notation for 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline?
The canonical SMILES for 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline is CN(C)c1ccccc1.N#CCCCC1(C2CCCCC2)OCCO1.
What is the InChIKey of 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline?
The InChIKey is FRRIWVHJZKPKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.C8H11N/c14-9-5-4-8-13(15-10-11-16-13)12-6-2-1-3-7-12;1-9(2)8-6-4-3-5-7-8/h12H,1-8,10-11H2;3-7H,1-2H3.
What are the key properties of 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline?
4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline has a molecular weight of 344.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline is sourced from PubChem (CID 19880462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).