N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine

C20H24ClN3 — CID 176548583

IUPACN,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine
SMILESCCCCN(CCCC)c1ccc2ccc3ccc(Cl)nc3c2n1
InChIInChI=1S/C20H24ClN3/c1-3-5-13-24(14-6-4-2)18-12-10-16-8-7-15-9-11-17(21)22-19(15)20(16)23-18/h7-12H,3-6,13-14H2,1-2H3
InChIKeyZTZNMNGMKWVIIU-UHFFFAOYSA-N
MW341.89 g/mol
LogP5.84
Rot. Bonds7

About N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine

N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine (PubChem CID 176548583) has the molecular formula C20H24ClN3 and a molecular weight of 341.89 g/mol. Its IUPAC name is N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine.

Molecular Properties

Compound NameN,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine
PubChem CID176548583
Molecular FormulaC20H24ClN3
Molecular Weight341.89 g/mol
Exact Mass341.17
IUPAC NameN,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine
SMILESCCCCN(CCCC)c1ccc2ccc3ccc(Cl)nc3c2n1
InChIInChI=1S/C20H24ClN3/c1-3-5-13-24(14-6-4-2)18-12-10-16-8-7-15-9-11-17(21)22-19(15)20(16)23-18/h7-12H,3-6,13-14H2,1-2H3
InChIKeyZTZNMNGMKWVIIU-UHFFFAOYSA-N
XLogP5.84
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.89
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine?
The IUPAC name of N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine (CID 176548583) is N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine.
What is the SMILES notation for N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine?
The canonical SMILES for N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine is CCCCN(CCCC)c1ccc2ccc3ccc(Cl)nc3c2n1.
What is the InChIKey of N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine?
The InChIKey is ZTZNMNGMKWVIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3/c1-3-5-13-24(14-6-4-2)18-12-10-16-8-7-15-9-11-17(21)22-19(15)20(16)23-18/h7-12H,3-6,13-14H2,1-2H3.
What are the key properties of N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine?
N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine has a molecular weight of 341.89 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-9-chloro-1,10-phenanthrolin-2-amine is sourced from PubChem (CID 176548583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).