ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile

C20H34N2 — CID 145395121

IUPACethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile
SMILESCC.CC.CC1(CC#N)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C16H22N2.2C2H6/c1-16(8-11-17)9-13-18(14-10-16)12-7-15-5-3-2-4-6-15;2*1-2/h2-6H,7-10,12-14H2,1H3;2*1-2H3
InChIKeyBTTKLINLRKEERO-UHFFFAOYSA-N
MW302.51 g/mol
LogP5.30
Rot. Bonds4

About ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile

ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile (PubChem CID 145395121) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile
PubChem CID145395121
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Nameethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile
SMILESCC.CC.CC1(CC#N)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C16H22N2.2C2H6/c1-16(8-11-17)9-13-18(14-10-16)12-7-15-5-3-2-4-6-15;2*1-2/h2-6H,7-10,12-14H2,1H3;2*1-2H3
InChIKeyBTTKLINLRKEERO-UHFFFAOYSA-N
XLogP5.30
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
2-[1-[(4-benzylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
CID 145395264
ethane;2-[4-methyl-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
CID 145395051
N-methyl-1-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]methanamine
CID 106318668
[4-methyl-1-(3-phenylpropyl)piperidin-4-yl]methanamine
CID 107160658
4-methyl-1-(2-phenylethyl)azepan-4-ol
CID 107408153
4-(2-methylpropylamino)-1-(2-phenylethyl)piperidine-4-carbonitrile
CID 61006040
3,3-dimethyl-1-(2-phenylethyl)piperidine-4-carbonitrile
CID 117024510
ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394661
1-(2-chloroethyl)-4-(2-phenylethyl)piperazine
CID 10264250
5-(2-phenylethyl)-5-azaspiro[2.4]heptane
CID 142337171
2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394409

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile (CID 145395121) is ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile is CC.CC.CC1(CC#N)CCN(CCc2ccccc2)CC1.
What is the InChIKey of ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile?
The InChIKey is BTTKLINLRKEERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2.2C2H6/c1-16(8-11-17)9-13-18(14-10-16)12-7-15-5-3-2-4-6-15;2*1-2/h2-6H,7-10,12-14H2,1H3;2*1-2H3.
What are the key properties of ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile?
ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile has a molecular weight of 302.51 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-methyl-1-(2-phenylethyl)piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145395121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).