N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine

C21H16ClN3 — CID 6405334

IUPACN-benzyl-4-(4-chlorophenyl)phthalazin-1-amine
SMILESClc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C21H16ClN3/c22-17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)21(25-24-20)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,23,25)
InChIKeyCBXALSNVJWVFMW-UHFFFAOYSA-N
MW345.83 g/mol
LogP5.56
Rot. Bonds4

About N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine

N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine (PubChem CID 6405334) has the molecular formula C21H16ClN3 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-benzyl-4-(4-chlorophenyl)phthalazin-1-amine
PubChem CID6405334
Molecular FormulaC21H16ClN3
Molecular Weight345.83 g/mol
Exact Mass345.10
IUPAC NameN-benzyl-4-(4-chlorophenyl)phthalazin-1-amine
SMILESClc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C21H16ClN3/c22-17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)21(25-24-20)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,23,25)
InChIKeyCBXALSNVJWVFMW-UHFFFAOYSA-N
XLogP5.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

MY 5445
CID 1348
N-benzyl-4-methylphthalazin-1-amine
CID 6401675
N-[(3-chlorophenyl)methyl]-4-methylphthalazin-1-amine
CID 6416437
N-benzyl-4-(4-methylphenyl)phthalazin-1-amine
CID 6401678
4-(4-chlorophenyl)-N-[2-(pyrrolidin-1-yl)ethyl]phthalazin-1-amine
CID 1069155
4-methyl-N-(2-phenylethyl)phthalazin-1-amine
CID 6416438
1-Chloro-4-piperidin-1-yl-phthalazine
CID 768785
1-(4-Chlorophenyl)-4-(4-methylpiperazin-1-yl)phthalazine
CID 6412221
1-Benzyl-4-piperidinophthalazine
CID 3094226
4-methyl-N-prop-2-enyl-1-phthalazinamine
CID 6400919
N-(2-(1-benzylpiperidin-4-yl)ethyl)-4-phenylphthalazin-1-amine
CID 11091137
1-(4-Methylpiperazin-1-yl)-4-phenylphthalazine;hydrochloride
CID 45261463

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine?
The IUPAC name of N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine (CID 6405334) is N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine.
What is the SMILES notation for N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine?
The canonical SMILES for N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine is Clc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine?
The InChIKey is CBXALSNVJWVFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3/c22-17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)21(25-24-20)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,23,25).
What are the key properties of N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine?
N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine has a molecular weight of 345.83 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine is sourced from PubChem (CID 6405334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).