N-benzyl-N-(2-chloroethyl)phthalazin-1-amine

C17H16ClN3 — CID 63388439

IUPACN-benzyl-N-(2-chloroethyl)phthalazin-1-amine
SMILESClCCN(Cc1ccccc1)c1nncc2ccccc12
InChIInChI=1S/C17H16ClN3/c18-10-11-21(13-14-6-2-1-3-7-14)17-16-9-5-4-8-15(16)12-19-20-17/h1-9,12H,10-11,13H2
InChIKeySPZFVXYBYRTAPY-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.88
Rot. Bonds5

About N-benzyl-N-(2-chloroethyl)phthalazin-1-amine

N-benzyl-N-(2-chloroethyl)phthalazin-1-amine (PubChem CID 63388439) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)phthalazin-1-amine
PubChem CID63388439
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC NameN-benzyl-N-(2-chloroethyl)phthalazin-1-amine
SMILESClCCN(Cc1ccccc1)c1nncc2ccccc12
InChIInChI=1S/C17H16ClN3/c18-10-11-21(13-14-6-2-1-3-7-14)17-16-9-5-4-8-15(16)12-19-20-17/h1-9,12H,10-11,13H2
InChIKeySPZFVXYBYRTAPY-UHFFFAOYSA-N
XLogP3.88
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)phthalazin-1-amine?
The IUPAC name of N-benzyl-N-(2-chloroethyl)phthalazin-1-amine (CID 63388439) is N-benzyl-N-(2-chloroethyl)phthalazin-1-amine.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)phthalazin-1-amine?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)phthalazin-1-amine is ClCCN(Cc1ccccc1)c1nncc2ccccc12.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)phthalazin-1-amine?
The InChIKey is SPZFVXYBYRTAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c18-10-11-21(13-14-6-2-1-3-7-14)17-16-9-5-4-8-15(16)12-19-20-17/h1-9,12H,10-11,13H2.
What are the key properties of N-benzyl-N-(2-chloroethyl)phthalazin-1-amine?
N-benzyl-N-(2-chloroethyl)phthalazin-1-amine has a molecular weight of 297.79 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)phthalazin-1-amine is sourced from PubChem (CID 63388439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).