N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine

C22H18ClN3 — CID 155517452

IUPACN-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine
SMILESClc1ccc(CCNc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C22H18ClN3/c23-18-12-10-16(11-13-18)14-15-24-22-20-9-5-4-8-19(20)21(25-26-22)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,26)
InChIKeyMPLBJAWAWSEHAY-UHFFFAOYSA-N
MW359.86 g/mol
LogP5.60
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine

N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine (PubChem CID 155517452) has the molecular formula C22H18ClN3 and a molecular weight of 359.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine
PubChem CID155517452
Molecular FormulaC22H18ClN3
Molecular Weight359.86 g/mol
Exact Mass359.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine
SMILESClc1ccc(CCNc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C22H18ClN3/c23-18-12-10-16(11-13-18)14-15-24-22-20-9-5-4-8-19(20)21(25-26-22)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,26)
InChIKeyMPLBJAWAWSEHAY-UHFFFAOYSA-N
XLogP5.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine (CID 155517452) is N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine is Clc1ccc(CCNc2nnc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine?
The InChIKey is MPLBJAWAWSEHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3/c23-18-12-10-16(11-13-18)14-15-24-22-20-9-5-4-8-19(20)21(25-26-22)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine?
N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine has a molecular weight of 359.86 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 155517452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).