2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine

C26H39N9O2 — CID 158137965

About 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine

2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine (PubChem CID 158137965) has the molecular formula C26H39N9O2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine.

Molecular Properties

• Compound Name: 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine
• PubChem CID: 158137965
• Molecular Formula: C26H39N9O2
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.32
• IUPAC Name: 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine
• SMILES: N#Cc1ccc(N2CCOCC2)cc1N.NCCN.Nc1cc(N2CCOCC2)ccc1C1=NCCN1
• InChI: InChI=1S/C13H18N4O.C11H13N3O.C2H8N2/c14-12-9-10(17-5-7-18-8-6-17)1-2-11(12)13-15-3-4-16-13;12-8-9-1-2-10(7-11(9)13)14-3-5-15-6-4-14;3-1-2-4/h1-2,9H,3-8,14H2,(H,15,16);1-2,7H,3-6,13H2;1-4H2
• InChIKey: FTOVACWHBMHSAZ-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 177.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine?

The IUPAC name of 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine (CID 158137965) is 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine.

What is the SMILES notation for 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine?

The canonical SMILES for 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine is N#Cc1ccc(N2CCOCC2)cc1N.NCCN.Nc1cc(N2CCOCC2)ccc1C1=NCCN1.

What is the InChIKey of 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine?

The InChIKey is FTOVACWHBMHSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O.C11H13N3O.C2H8N2/c14-12-9-10(17-5-7-18-8-6-17)1-2-11(12)13-15-3-4-16-13;12-8-9-1-2-10(7-11(9)13)14-3-5-15-6-4-14;3-1-2-4/h1-2,9H,3-8,14H2,(H,15,16);1-2,7H,3-6,13H2;1-4H2.

What are the key properties of 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine?

2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine has a molecular weight of 509.66 g/mol, XLogP of 0.34, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-morpholin-4-ylbenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-5-morpholin-4-ylaniline;ethane-1,2-diamine is sourced from PubChem (CID 158137965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).