3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile

C22H26ClN3 — CID 148626137

IUPAC3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile
SMILESCC(C)CN1/C(=N/c2ccc(C#N)cc2Cl)C2CC3CC4CC1C4(C3)C2
InChIInChI=1S/C22H26ClN3/c1-13(2)12-26-20-8-17-6-15-5-16(10-22(17,20)9-15)21(26)25-19-4-3-14(11-24)7-18(19)23/h3-4,7,13,15-17,20H,5-6,8-10,12H2,1-2H3/b25-21+
InChIKeyNHFTZIVQQKKQBI-NJNXFGOHSA-N
MW367.92 g/mol
LogP5.41
Rot. Bonds3

About 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile

3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile (PubChem CID 148626137) has the molecular formula C22H26ClN3 and a molecular weight of 367.92 g/mol. Its IUPAC name is 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile
PubChem CID148626137
Molecular FormulaC22H26ClN3
Molecular Weight367.92 g/mol
Exact Mass367.18
IUPAC Name3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile
SMILESCC(C)CN1/C(=N/c2ccc(C#N)cc2Cl)C2CC3CC4CC1C4(C3)C2
InChIInChI=1S/C22H26ClN3/c1-13(2)12-26-20-8-17-6-15-5-16(10-22(17,20)9-15)21(26)25-19-4-3-14(11-24)7-18(19)23/h3-4,7,13,15-17,20H,5-6,8-10,12H2,1-2H3/b25-21+
InChIKeyNHFTZIVQQKKQBI-NJNXFGOHSA-N
XLogP5.41
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.92
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile (CID 148626137) is 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile is CC(C)CN1/C(=N/c2ccc(C#N)cc2Cl)C2CC3CC4CC1C4(C3)C2.
What is the InChIKey of 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile?
The InChIKey is NHFTZIVQQKKQBI-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H26ClN3/c1-13(2)12-26-20-8-17-6-15-5-16(10-22(17,20)9-15)21(26)25-19-4-3-14(11-24)7-18(19)23/h3-4,7,13,15-17,20H,5-6,8-10,12H2,1-2H3/b25-21+.
What are the key properties of 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile?
3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile has a molecular weight of 367.92 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile is sourced from PubChem (CID 148626137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).