2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol

C20H30N2O — CID 142085492

IUPAC2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol
SMILESCC1CC2CCC[C@@](C(C#N)NCc3ccccc3)(C1)C2.CO
InChIInChI=1S/C19H26N2.CH4O/c1-15-10-17-8-5-9-19(11-15,12-17)18(13-20)21-14-16-6-3-2-4-7-16;1-2/h2-4,6-7,15,17-18,21H,5,8-12,14H2,1H3;2H,1H3/t15?,17?,18?,19-;/m1./s1
InChIKeyPPJDHUNDOYQFPL-WPABQNJSSA-N
MW314.47 g/mol
LogP3.88
Rot. Bonds4

About 2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol

2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol (PubChem CID 142085492) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol.

Molecular Properties

Compound Name2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol
PubChem CID142085492
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol
SMILESCC1CC2CCC[C@@](C(C#N)NCc3ccccc3)(C1)C2.CO
InChIInChI=1S/C19H26N2.CH4O/c1-15-10-17-8-5-9-19(11-15,12-17)18(13-20)21-14-16-6-3-2-4-7-16;1-2/h2-4,6-7,15,17-18,21H,5,8-12,14H2,1H3;2H,1H3/t15?,17?,18?,19-;/m1./s1
InChIKeyPPJDHUNDOYQFPL-WPABQNJSSA-N
XLogP3.88
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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[1-(benzylamino)-3-methylcyclopentyl]methanol
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(2R)-2-(benzylamino)propanenitrile
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1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile
CID 79128414
(2S)-2-(benzylamino)-3-ethylpentanenitrile
CID 100926480
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431
2-(benzylamino)-2-(1-methylcyclopentyl)ethanol
CID 130768817
1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile
CID 79131917

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol?
The IUPAC name of 2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol (CID 142085492) is 2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol.
What is the SMILES notation for 2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol?
The canonical SMILES for 2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol is CC1CC2CCC[C@@](C(C#N)NCc3ccccc3)(C1)C2.CO.
What is the InChIKey of 2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol?
The InChIKey is PPJDHUNDOYQFPL-WPABQNJSSA-N. The full InChI is InChI=1S/C19H26N2.CH4O/c1-15-10-17-8-5-9-19(11-15,12-17)18(13-20)21-14-16-6-3-2-4-7-16;1-2/h2-4,6-7,15,17-18,21H,5,8-12,14H2,1H3;2H,1H3/t15?,17?,18?,19-;/m1./s1.
What are the key properties of 2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol?
2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol has a molecular weight of 314.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-[(1R)-3-methyl-1-bicyclo[3.3.1]nonanyl]acetonitrile;methanol is sourced from PubChem (CID 142085492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).