3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile

C18H26N2 — CID 78982950

IUPAC3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
SMILESCC(C)CCN(Cc1cccc(C#N)c1)C1CCCC1
InChIInChI=1S/C18H26N2/c1-15(2)10-11-20(18-8-3-4-9-18)14-17-7-5-6-16(12-17)13-19/h5-7,12,15,18H,3-4,8-11,14H2,1-2H3
InChIKeyXTQZGSHNFURSOU-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.35
Rot. Bonds6

About 3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile

3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile (PubChem CID 78982950) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
PubChem CID78982950
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
SMILESCC(C)CCN(Cc1cccc(C#N)c1)C1CCCC1
InChIInChI=1S/C18H26N2/c1-15(2)10-11-20(18-8-3-4-9-18)14-17-7-5-6-16(12-17)13-19/h5-7,12,15,18H,3-4,8-11,14H2,1-2H3
InChIKeyXTQZGSHNFURSOU-UHFFFAOYSA-N
XLogP4.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78983163
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 114481111
3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
CID 107114969
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
3-[[cyclopentyl(2-methylpropyl)amino]methyl]phenol
CID 82982762
3-[[(2-hydroxycyclopentyl)-methylamino]methyl]benzonitrile
CID 62967745
3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol
CID 82982839
3-cyano-N-cyclopentyl-N-(2-methylpropyl)benzenesulfonamide
CID 78982763
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
CID 54942878
3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 134204297

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile (CID 78982950) is 3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile is CC(C)CCN(Cc1cccc(C#N)c1)C1CCCC1.
What is the InChIKey of 3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile?
The InChIKey is XTQZGSHNFURSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-15(2)10-11-20(18-8-3-4-9-18)14-17-7-5-6-16(12-17)13-19/h5-7,12,15,18H,3-4,8-11,14H2,1-2H3.
What are the key properties of 3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile?
3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile has a molecular weight of 270.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile is sourced from PubChem (CID 78982950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).