(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine

C18H20N4O2 — CID 156526853

IUPAC(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine
SMILESCOc1cc2cnnc(N[C@H](N)c3cccc(C)c3)c2cc1OC
InChIInChI=1S/C18H20N4O2/c1-11-5-4-6-12(7-11)17(19)21-18-14-9-16(24-3)15(23-2)8-13(14)10-20-22-18/h4-10,17H,19H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyCBGLINMURIVRJZ-KRWDZBQOSA-N
MW324.38 g/mol
LogP3.02
Rot. Bonds5

About (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine

(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine (PubChem CID 156526853) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine.

Molecular Properties

Compound Name(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine
PubChem CID156526853
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine
SMILESCOc1cc2cnnc(N[C@H](N)c3cccc(C)c3)c2cc1OC
InChIInChI=1S/C18H20N4O2/c1-11-5-4-6-12(7-11)17(19)21-18-14-9-16(24-3)15(23-2)8-13(14)10-20-22-18/h4-10,17H,19H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyCBGLINMURIVRJZ-KRWDZBQOSA-N
XLogP3.02
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine?
The IUPAC name of (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine (CID 156526853) is (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine.
What is the SMILES notation for (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine?
The canonical SMILES for (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine is COc1cc2cnnc(N[C@H](N)c3cccc(C)c3)c2cc1OC.
What is the InChIKey of (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine?
The InChIKey is CBGLINMURIVRJZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-11-5-4-6-12(7-11)17(19)21-18-14-9-16(24-3)15(23-2)8-13(14)10-20-22-18/h4-10,17H,19H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine?
(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine has a molecular weight of 324.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine is sourced from PubChem (CID 156526853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).