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

C23H28N4O3 — CID 46905074

IUPAC2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol
SMILESCCCN(CCCNc1ccnc2cc(C)ccc12)Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C23H28N4O3/c1-3-12-26(16-18-15-19(27(29)30)6-8-23(18)28)13-4-10-24-21-9-11-25-22-14-17(2)5-7-20(21)22/h5-9,11,14-15,28H,3-4,10,12-13,16H2,1-2H3,(H,24,25)
InChIKeyUJNJVWAKNCXCGL-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.87
Rot. Bonds10

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

2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol (PubChem CID 46905074) 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]-4-nitrophenol.

Molecular Properties

Compound Name2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol
PubChem CID46905074
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol
SMILESCCCN(CCCNc1ccnc2cc(C)ccc12)Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C23H28N4O3/c1-3-12-26(16-18-15-19(27(29)30)6-8-23(18)28)13-4-10-24-21-9-11-25-22-14-17(2)5-7-20(21)22/h5-9,11,14-15,28H,3-4,10,12-13,16H2,1-2H3,(H,24,25)
InChIKeyUJNJVWAKNCXCGL-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]-4-nitrophenol?
The IUPAC name of 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol (CID 46905074) is 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol is CCCN(CCCNc1ccnc2cc(C)ccc12)Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol?
The InChIKey is UJNJVWAKNCXCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-3-12-26(16-18-15-19(27(29)30)6-8-23(18)28)13-4-10-24-21-9-11-25-22-14-17(2)5-7-20(21)22/h5-9,11,14-15,28H,3-4,10,12-13,16H2,1-2H3,(H,24,25).
What are the key properties of 2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol?
2-[[3-[(7-methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-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]-4-nitrophenol is sourced from PubChem (CID 46905074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).