2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol

C23H28N4O3 — CID 46878351

IUPAC2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol
SMILESCCCN(CCCNc1ccnc2cc(C)ccc12)Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C23H28N4O3/c1-3-13-26(16-18-6-4-7-22(23(18)28)27(29)30)14-5-11-24-20-10-12-25-21-15-17(2)8-9-19(20)21/h4,6-10,12,15,28H,3,5,11,13-14,16H2,1-2H3,(H,24,25)
InChIKeyACDJUMHCGKMTFV-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.87
Rot. Bonds10

About 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol

2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol (PubChem CID 46878351) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol
PubChem CID46878351
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol
SMILESCCCN(CCCNc1ccnc2cc(C)ccc12)Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C23H28N4O3/c1-3-13-26(16-18-6-4-7-22(23(18)28)27(29)30)14-5-11-24-20-10-12-25-21-15-17(2)8-9-19(20)21/h4,6-10,12,15,28H,3,5,11,13-14,16H2,1-2H3,(H,24,25)
InChIKeyACDJUMHCGKMTFV-UHFFFAOYSA-N
XLogP4.87
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
The IUPAC name of 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol (CID 46878351) is 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol.
What is the SMILES notation for 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
The canonical SMILES for 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol is CCCN(CCCNc1ccnc2cc(C)ccc12)Cc1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
The InChIKey is ACDJUMHCGKMTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-3-13-26(16-18-6-4-7-22(23(18)28)27(29)30)14-5-11-24-20-10-12-25-21-15-17(2)8-9-19(20)21/h4,6-10,12,15,28H,3,5,11,13-14,16H2,1-2H3,(H,24,25).
What are the key properties of 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol has a molecular weight of 408.50 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol is sourced from PubChem (CID 46878351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).