1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine

C20H16ClN5 — CID 6419378

IUPAC1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine
SMILESNc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H16ClN5/c21-14-1-4-16(5-2-14)24-20-18-12-15(22)3-6-17(18)19(25-26-20)11-13-7-9-23-10-8-13/h1-10,12H,11,22H2,(H,24,26)
InChIKeyNMPJZCBLQWVVEW-UHFFFAOYSA-N
MW361.84 g/mol
LogP4.59
Rot. Bonds4

About 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine

1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine (PubChem CID 6419378) has the molecular formula C20H16ClN5 and a molecular weight of 361.84 g/mol. Its IUPAC name is 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine.

Molecular Properties

Compound Name1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine
PubChem CID6419378
Molecular FormulaC20H16ClN5
Molecular Weight361.84 g/mol
Exact Mass361.11
IUPAC Name1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine
SMILESNc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H16ClN5/c21-14-1-4-16(5-2-14)24-20-18-12-15(22)3-6-17(18)19(25-26-20)11-13-7-9-23-10-8-13/h1-10,12H,11,22H2,(H,24,26)
InChIKeyNMPJZCBLQWVVEW-UHFFFAOYSA-N
XLogP4.59
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine?
The IUPAC name of 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine (CID 6419378) is 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine.
What is the SMILES notation for 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine?
The canonical SMILES for 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine is Nc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine?
The InChIKey is NMPJZCBLQWVVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5/c21-14-1-4-16(5-2-14)24-20-18-12-15(22)3-6-17(18)19(25-26-20)11-13-7-9-23-10-8-13/h1-10,12H,11,22H2,(H,24,26).
What are the key properties of 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine?
1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine has a molecular weight of 361.84 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine is sourced from PubChem (CID 6419378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).