4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine

C20H26N4 — CID 57347994

IUPAC4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine
SMILESCCCCN(CCCC)c1nnc(N)c2cc3ccccc3cc12
InChIInChI=1S/C20H26N4/c1-3-5-11-24(12-6-4-2)20-18-14-16-10-8-7-9-15(16)13-17(18)19(21)22-23-20/h7-10,13-14H,3-6,11-12H2,1-2H3,(H2,21,22)
InChIKeyAOHBHDLQXFWDQZ-UHFFFAOYSA-N
MW322.46 g/mol
LogP4.77
Rot. Bonds7

About 4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine

4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine (PubChem CID 57347994) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine
PubChem CID57347994
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine
SMILESCCCCN(CCCC)c1nnc(N)c2cc3ccccc3cc12
InChIInChI=1S/C20H26N4/c1-3-5-11-24(12-6-4-2)20-18-14-16-10-8-7-9-15(16)13-17(18)19(21)22-23-20/h7-10,13-14H,3-6,11-12H2,1-2H3,(H2,21,22)
InChIKeyAOHBHDLQXFWDQZ-UHFFFAOYSA-N
XLogP4.77
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine?
The IUPAC name of 4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine (CID 57347994) is 4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine?
The canonical SMILES for 4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine is CCCCN(CCCC)c1nnc(N)c2cc3ccccc3cc12.
What is the InChIKey of 4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine?
The InChIKey is AOHBHDLQXFWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4/c1-3-5-11-24(12-6-4-2)20-18-14-16-10-8-7-9-15(16)13-17(18)19(21)22-23-20/h7-10,13-14H,3-6,11-12H2,1-2H3,(H2,21,22).
What are the key properties of 4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine?
4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine has a molecular weight of 322.46 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibutylbenzo[g]phthalazine-1,4-diamine is sourced from PubChem (CID 57347994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).