2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile

C17H23N3 — CID 107935941

IUPAC2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile
SMILESCN1C2CCC1CC(CNCc1ccccc1C#N)C2
InChIInChI=1S/C17H23N3/c1-20-16-6-7-17(20)9-13(8-16)11-19-12-15-5-3-2-4-14(15)10-18/h2-5,13,16-17,19H,6-9,11-12H2,1H3
InChIKeyGGRVEAVYDUDUBK-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.52
Rot. Bonds4

About 2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile

2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile (PubChem CID 107935941) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile
PubChem CID107935941
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile
SMILESCN1C2CCC1CC(CNCc1ccccc1C#N)C2
InChIInChI=1S/C17H23N3/c1-20-16-6-7-17(20)9-13(8-16)11-19-12-15-5-3-2-4-14(15)10-18/h2-5,13,16-17,19H,6-9,11-12H2,1H3
InChIKeyGGRVEAVYDUDUBK-UHFFFAOYSA-N
XLogP2.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
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CID 103851701
2-[[(2-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 114017972
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-(1H-pyrrol-2-ylmethyl)methanamine
CID 62339065
2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
CID 171946569
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
2-[(2-ethylbutylamino)methyl]benzonitrile
CID 115767858
2-[[(2-ethyloxolan-3-yl)methylamino]methyl]benzonitrile
CID 114105332
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 54899981
4-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzamide
CID 61013401

Frequently Asked Questions

What is the IUPAC name of 2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile (CID 107935941) is 2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile is CN1C2CCC1CC(CNCc1ccccc1C#N)C2.
What is the InChIKey of 2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is GGRVEAVYDUDUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-20-16-6-7-17(20)9-13(8-16)11-19-12-15-5-3-2-4-14(15)10-18/h2-5,13,16-17,19H,6-9,11-12H2,1H3.
What are the key properties of 2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile?
2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 269.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 107935941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).