3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile

C17H21ClN2O — CID 107807567

IUPAC3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile
SMILESCCOC1CC(Nc2ccc(C#N)cc2Cl)C12CCCC2
InChIInChI=1S/C17H21ClN2O/c1-2-21-16-10-15(17(16)7-3-4-8-17)20-14-6-5-12(11-19)9-13(14)18/h5-6,9,15-16,20H,2-4,7-8,10H2,1H3
InChIKeyXSOKQPQUENRISA-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.36
Rot. Bonds4

About 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile

3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile (PubChem CID 107807567) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile
PubChem CID107807567
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile
SMILESCCOC1CC(Nc2ccc(C#N)cc2Cl)C12CCCC2
InChIInChI=1S/C17H21ClN2O/c1-2-21-16-10-15(17(16)7-3-4-8-17)20-14-6-5-12(11-19)9-13(14)18/h5-6,9,15-16,20H,2-4,7-8,10H2,1H3
InChIKeyXSOKQPQUENRISA-UHFFFAOYSA-N
XLogP4.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 104726184
N-(4-chloro-2-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 64864030
N-(5-bromo-2-chlorophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 65169393
N-(2,6-dichlorophenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 65468186
N-(2,4-dibromophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 65167719
N-(2,4-dimethylphenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295516
5-[(3-ethoxyspiro[3.4]octan-1-yl)amino]pyrazine-2-carbonitrile
CID 133484797
N-(2-bromo-4-fluorophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 65167662
3-ethoxy-N-(2-iodophenyl)spiro[3.4]octan-1-amine
CID 64864038
N-(4-chloro-3-fluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295443
3-ethoxy-N-(4-methoxy-2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65294774
3-ethoxy-N-(2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65295229

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile (CID 107807567) is 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile is CCOC1CC(Nc2ccc(C#N)cc2Cl)C12CCCC2.
What is the InChIKey of 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile?
The InChIKey is XSOKQPQUENRISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-2-21-16-10-15(17(16)7-3-4-8-17)20-14-6-5-12(11-19)9-13(14)18/h5-6,9,15-16,20H,2-4,7-8,10H2,1H3.
What are the key properties of 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile?
3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile has a molecular weight of 304.82 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile is sourced from PubChem (CID 107807567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).