N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine

C22H29N3 — CID 90290083

IUPACN,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine
SMILESCCCCN(CCCC)c1cc2ccc(C)nc2c2nc(C)ccc12
InChIInChI=1S/C22H29N3/c1-5-7-13-25(14-8-6-2)20-15-18-11-9-16(3)23-21(18)22-19(20)12-10-17(4)24-22/h9-12,15H,5-8,13-14H2,1-4H3
InChIKeyBUBJXHKNFCVSAZ-UHFFFAOYSA-N
MW335.50 g/mol
LogP5.81
Rot. Bonds7

About N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine

N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine (PubChem CID 90290083) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine.

Molecular Properties

Compound NameN,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine
PubChem CID90290083
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC NameN,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine
SMILESCCCCN(CCCC)c1cc2ccc(C)nc2c2nc(C)ccc12
InChIInChI=1S/C22H29N3/c1-5-7-13-25(14-8-6-2)20-15-18-11-9-16(3)23-21(18)22-19(20)12-10-17(4)24-22/h9-12,15H,5-8,13-14H2,1-4H3
InChIKeyBUBJXHKNFCVSAZ-UHFFFAOYSA-N
XLogP5.81
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-2,9-dimethyl-1,10-phenanthrolin-5-amine?
The IUPAC name of N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine (CID 90290083) is N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine.
What is the SMILES notation for N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine?
The canonical SMILES for N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine is CCCCN(CCCC)c1cc2ccc(C)nc2c2nc(C)ccc12.
What is the InChIKey of N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine?
The InChIKey is BUBJXHKNFCVSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3/c1-5-7-13-25(14-8-6-2)20-15-18-11-9-16(3)23-21(18)22-19(20)12-10-17(4)24-22/h9-12,15H,5-8,13-14H2,1-4H3.
What are the key properties of N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine?
N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine has a molecular weight of 335.50 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine is sourced from PubChem (CID 90290083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).