4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine

C21H32N2O2 — CID 67828273

IUPAC4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine
SMILESCNC.N#CC(CCC1(C2CCCCC2)OCCO1)c1ccccc1
InChIInChI=1S/C19H25NO2.C2H7N/c20-15-17(16-7-3-1-4-8-16)11-12-19(21-13-14-22-19)18-9-5-2-6-10-18;1-3-2/h1,3-4,7-8,17-18H,2,5-6,9-14H2;3H,1-2H3
InChIKeyZWUQOBYCRDVILQ-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.23
Rot. Bonds5

About 4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine

4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine (PubChem CID 67828273) 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)-2-phenylbutanenitrile;N-methylmethanamine.

Molecular Properties

Compound Name4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine
PubChem CID67828273
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine
SMILESCNC.N#CC(CCC1(C2CCCCC2)OCCO1)c1ccccc1
InChIInChI=1S/C19H25NO2.C2H7N/c20-15-17(16-7-3-1-4-8-16)11-12-19(21-13-14-22-19)18-9-5-2-6-10-18;1-3-2/h1,3-4,7-8,17-18H,2,5-6,9-14H2;3H,1-2H3
InChIKeyZWUQOBYCRDVILQ-UHFFFAOYSA-N
XLogP4.23
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,4-Dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile
CID 134881642
(Z)-N-[bis(dimethylamino)phosphoryl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylbut-1-en-1-amine
CID 134934648
2-[(S)-(2-methyl-1,3-dioxolan-2-yl)-phenylmethyl]propanedinitrile
CID 155933806
2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile
CID 155936756
(1R,2R)-2-phenyl-7,10-dioxadispiro[2.2.46.23]dodecane-1-carbonitrile
CID 101564173
(2S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile
CID 10612319
8-Phenyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12230274
3,3-Ethylenedioxy-1-phenylcyclohexanecarbonitrile
CID 12339180
8-(3-Methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12595546
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-2-phenylbutanenitrile
CID 15253275
2-(1,4-Dioxaspiro[4.5]dec-8-yl)benzonitrile
CID 21187700
4-(1,4-Dioxaspiro[4.5]decan-8-YL)benzonitrile
CID 29921334

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine?
The IUPAC name of 4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine (CID 67828273) is 4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine.
What is the SMILES notation for 4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine?
The canonical SMILES for 4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine is CNC.N#CC(CCC1(C2CCCCC2)OCCO1)c1ccccc1.
What is the InChIKey of 4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine?
The InChIKey is ZWUQOBYCRDVILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2.C2H7N/c20-15-17(16-7-3-1-4-8-16)11-12-19(21-13-14-22-19)18-9-5-2-6-10-18;1-3-2/h1,3-4,7-8,17-18H,2,5-6,9-14H2;3H,1-2H3.
What are the key properties of 4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine?
4-(2-cyclohexyl-1,3-dioxolan-2-yl)-2-phenylbutanenitrile;N-methylmethanamine has a molecular weight of 344.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 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)-2-phenylbutanenitrile;N-methylmethanamine is sourced from PubChem (CID 67828273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).