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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Related Compounds

1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine
CID 6419378
N-[4-(4-chloroanilino)-1-(pyridin-4-ylmethyl)phthalazin-6-yl]acetamide
CID 22741999
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methane
CID 159919598
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid
CID 71584923
N-(4-chlorophenyl)-8-methyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 102369950
N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;ethane
CID 91595451
azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid
CID 15604672
N-[4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]acetamide
CID 22741957
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 11158415
N-(4-fluorophenyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 53298155
N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine
CID 155312648
4-N-[3-chloro-4-(pyridin-4-ylmethoxy)phenyl]quinazoline-4,6-diamine
CID 69221072

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).