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

C20H17Cl2N5 — CID 22741956

IUPAC1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride
SMILESCl.Nc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H16ClN5.ClH/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);1H
InChIKeyNFLFRCUYZZTFHD-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.02
Rot. Bonds4

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

1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride (PubChem CID 22741956) has the molecular formula C20H17Cl2N5 and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride.

Molecular Properties

Compound Name1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride
PubChem CID22741956
Molecular FormulaC20H17Cl2N5
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride
SMILESCl.Nc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H16ClN5.ClH/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);1H
InChIKeyNFLFRCUYZZTFHD-UHFFFAOYSA-N
XLogP5.02
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.02
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;hydrochloride?
The IUPAC name of 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride (CID 22741956) is 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride.
What is the SMILES notation for 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride?
The canonical SMILES for 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride is Cl.Nc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride?
The InChIKey is NFLFRCUYZZTFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5.ClH/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);1H.
What are the key properties of 1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride?
1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride has a molecular weight of 398.30 g/mol, XLogP of 5.02, 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;hydrochloride is sourced from PubChem (CID 22741956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).