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

C22H25ClN4O3 — CID 11846809

IUPAC2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C22H25ClN4O3/c1-2-12-26(15-16-5-3-6-21(22(16)28)27(29)30)13-4-10-24-19-9-11-25-20-14-17(23)7-8-18(19)20/h3,5-9,11,14,28H,2,4,10,12-13,15H2,1H3,(H,24,25)
InChIKeyJRSMUIZHPAJJJR-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.22
Rot. Bonds10

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

2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol (PubChem CID 11846809) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol
PubChem CID11846809
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C22H25ClN4O3/c1-2-12-26(15-16-5-3-6-21(22(16)28)27(29)30)13-4-10-24-19-9-11-25-20-14-17(23)7-8-18(19)20/h3,5-9,11,14,28H,2,4,10,12-13,15H2,1H3,(H,24,25)
InChIKeyJRSMUIZHPAJJJR-UHFFFAOYSA-N
XLogP5.22
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.22
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'}

Analyze 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
The IUPAC name of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol (CID 11846809) is 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol.
What is the SMILES notation for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
The canonical SMILES for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol is CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
The InChIKey is JRSMUIZHPAJJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-2-12-26(15-16-5-3-6-21(22(16)28)27(29)30)13-4-10-24-19-9-11-25-20-14-17(23)7-8-18(19)20/h3,5-9,11,14,28H,2,4,10,12-13,15H2,1H3,(H,24,25).
What are the key properties of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol has a molecular weight of 428.92 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol is sourced from PubChem (CID 11846809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).