N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine

C21H22N2 — CID 5142465

IUPACN-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine
SMILESCCCc1cn2c3c(cccc3/c1=N/c1ccccc1)CCC2
InChIInChI=1S/C21H22N2/c1-2-8-17-15-23-14-7-10-16-9-6-13-19(21(16)23)20(17)22-18-11-4-3-5-12-18/h3-6,9,11-13,15H,2,7-8,10,14H2,1H3/b22-20+
InChIKeyPASPJAJSZZJXMW-LSDHQDQOSA-N
MW302.42 g/mol
LogP4.77
Rot. Bonds3

About N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine

N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine (PubChem CID 5142465) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine.

Molecular Properties

Compound NameN-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine
PubChem CID5142465
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC NameN-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine
SMILESCCCc1cn2c3c(cccc3/c1=N/c1ccccc1)CCC2
InChIInChI=1S/C21H22N2/c1-2-8-17-15-23-14-7-10-16-9-6-13-19(21(16)23)20(17)22-18-11-4-3-5-12-18/h3-6,9,11-13,15H,2,7-8,10,14H2,1H3/b22-20+
InChIKeyPASPJAJSZZJXMW-LSDHQDQOSA-N
XLogP4.77
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine with MolForge

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Related Compounds

1-methyl-N-phenyl-3-propylquinolin-4-imine
CID 3380341
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-2-amine
CID 116983721
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one
CID 58329544
N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]acetamide
CID 16743294
[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
CID 116983775
2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N,2-dimethylpropan-1-amine
CID 84630620
N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132380
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate
CID 174389343
3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one
CID 96801563
N-benzyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132412
[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanamine
CID 116983772
N-[(2R)-butan-2-yl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132384

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine?
The IUPAC name of N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine (CID 5142465) is N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine.
What is the SMILES notation for N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine?
The canonical SMILES for N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine is CCCc1cn2c3c(cccc3/c1=N/c1ccccc1)CCC2.
What is the InChIKey of N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine?
The InChIKey is PASPJAJSZZJXMW-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H22N2/c1-2-8-17-15-23-14-7-10-16-9-6-13-19(21(16)23)20(17)22-18-11-4-3-5-12-18/h3-6,9,11-13,15H,2,7-8,10,14H2,1H3/b22-20+.
What are the key properties of N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine?
N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine has a molecular weight of 302.42 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-propyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-imine is sourced from PubChem (CID 5142465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).