3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile

C16H20ClN3 — CID 65472772

IUPAC3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
SMILESCN1C2CCCC1CC(Nc1ccc(C#N)cc1Cl)C2
InChIInChI=1S/C16H20ClN3/c1-20-13-3-2-4-14(20)9-12(8-13)19-16-6-5-11(10-18)7-15(16)17/h5-7,12-14,19H,2-4,8-9H2,1H3
InChIKeyONDGVXXNIAXMPG-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.64
Rot. Bonds2

About 3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile

3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile (PubChem CID 65472772) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
PubChem CID65472772
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
SMILESCN1C2CCCC1CC(Nc1ccc(C#N)cc1Cl)C2
InChIInChI=1S/C16H20ClN3/c1-20-13-3-2-4-14(20)9-12(8-13)19-16-6-5-11(10-18)7-15(16)17/h5-7,12-14,19H,2-4,8-9H2,1H3
InChIKeyONDGVXXNIAXMPG-UHFFFAOYSA-N
XLogP3.64
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile
CID 59814698
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]pyridine-4-carbonitrile
CID 65472964
3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
CID 114003381
4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
CID 107807566
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
CID 107807654

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile (CID 65472772) is 3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile is CN1C2CCCC1CC(Nc1ccc(C#N)cc1Cl)C2.
What is the InChIKey of 3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile?
The InChIKey is ONDGVXXNIAXMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-20-13-3-2-4-14(20)9-12(8-13)19-16-6-5-11(10-18)7-15(16)17/h5-7,12-14,19H,2-4,8-9H2,1H3.
What are the key properties of 3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile?
3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile has a molecular weight of 289.81 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile is sourced from PubChem (CID 65472772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).