4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine

C22H22N4 — CID 142445484

IUPAC4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine
SMILESN#Cc1ccc(-c2nc3ccc(N)cc3c3c2CCCC3)cc1.[H]/N=C/C
InChIInChI=1S/C20H17N3.C2H5N/c21-12-13-5-7-14(8-6-13)20-17-4-2-1-3-16(17)18-11-15(22)9-10-19(18)23-20;1-2-3/h5-11H,1-4,22H2;2-3H,1H3/b;3-2+
InChIKeyKYWFSZSTGZLJCZ-ZPYUXNTASA-N
MW342.45 g/mol
LogP4.89
Rot. Bonds1

About 4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine

4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine (PubChem CID 142445484) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine.

Molecular Properties

Compound Name4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine
PubChem CID142445484
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine
SMILESN#Cc1ccc(-c2nc3ccc(N)cc3c3c2CCCC3)cc1.[H]/N=C/C
InChIInChI=1S/C20H17N3.C2H5N/c21-12-13-5-7-14(8-6-13)20-17-4-2-1-3-16(17)18-11-15(22)9-10-19(18)23-20;1-2-3/h5-11H,1-4,22H2;2-3H,1H3/b;3-2+
InChIKeyKYWFSZSTGZLJCZ-ZPYUXNTASA-N
XLogP4.89
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87716999
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CID 142445238
4-(4-amino-3-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)phenol
CID 142445718
8-methyl-4-phenyl-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135030288
2,4-diaminoquinazoline-6-carbonitrile;quinazoline-2,4,6-triamine
CID 160928089
4-(6-amino-1H-benzimidazol-2-yl)benzonitrile
CID 19921448
4-[(6-aminoquinolin-2-yl)-methylamino]benzonitrile
CID 62981426
2,3,5-tris(4-cyanophenyl)pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064013
3-amino-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 23823826
4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline
CID 121289160
4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile
CID 153355034
4-(2-amino-5-methylpyrimidin-4-yl)benzonitrile
CID 68627082

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine?
The IUPAC name of 4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine (CID 142445484) is 4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine.
What is the SMILES notation for 4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine?
The canonical SMILES for 4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine is N#Cc1ccc(-c2nc3ccc(N)cc3c3c2CCCC3)cc1.[H]/N=C/C.
What is the InChIKey of 4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine?
The InChIKey is KYWFSZSTGZLJCZ-ZPYUXNTASA-N. The full InChI is InChI=1S/C20H17N3.C2H5N/c21-12-13-5-7-14(8-6-13)20-17-4-2-1-3-16(17)18-11-15(22)9-10-19(18)23-20;1-2-3/h5-11H,1-4,22H2;2-3H,1H3/b;3-2+.
What are the key properties of 4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine?
4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine has a molecular weight of 342.45 g/mol, XLogP of 4.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-7,8,9,10-tetrahydrophenanthridin-6-yl)benzonitrile;ethanimine is sourced from PubChem (CID 142445484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).