N-(3-chlorobutyl)-4-methylphthalazin-1-amine

C13H16ClN3 — CID 65028371

IUPACN-(3-chlorobutyl)-4-methylphthalazin-1-amine
SMILESCc1nnc(NCCC(C)Cl)c2ccccc12
InChIInChI=1S/C13H16ClN3/c1-9(14)7-8-15-13-12-6-4-3-5-11(12)10(2)16-17-13/h3-6,9H,7-8H2,1-2H3,(H,15,17)
InChIKeyTUTONPZFQBUCPO-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.37
Rot. Bonds4

About N-(3-chlorobutyl)-4-methylphthalazin-1-amine

N-(3-chlorobutyl)-4-methylphthalazin-1-amine (PubChem CID 65028371) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-(3-chlorobutyl)-4-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-(3-chlorobutyl)-4-methylphthalazin-1-amine
PubChem CID65028371
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-(3-chlorobutyl)-4-methylphthalazin-1-amine
SMILESCc1nnc(NCCC(C)Cl)c2ccccc12
InChIInChI=1S/C13H16ClN3/c1-9(14)7-8-15-13-12-6-4-3-5-11(12)10(2)16-17-13/h3-6,9H,7-8H2,1-2H3,(H,15,17)
InChIKeyTUTONPZFQBUCPO-UHFFFAOYSA-N
XLogP3.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
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-(3-chlorobutyl)-4-methylphthalazin-1-amine?
The IUPAC name of N-(3-chlorobutyl)-4-methylphthalazin-1-amine (CID 65028371) is N-(3-chlorobutyl)-4-methylphthalazin-1-amine.
What is the SMILES notation for N-(3-chlorobutyl)-4-methylphthalazin-1-amine?
The canonical SMILES for N-(3-chlorobutyl)-4-methylphthalazin-1-amine is Cc1nnc(NCCC(C)Cl)c2ccccc12.
What is the InChIKey of N-(3-chlorobutyl)-4-methylphthalazin-1-amine?
The InChIKey is TUTONPZFQBUCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9(14)7-8-15-13-12-6-4-3-5-11(12)10(2)16-17-13/h3-6,9H,7-8H2,1-2H3,(H,15,17).
What are the key properties of N-(3-chlorobutyl)-4-methylphthalazin-1-amine?
N-(3-chlorobutyl)-4-methylphthalazin-1-amine has a molecular weight of 249.75 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-4-methylphthalazin-1-amine is sourced from PubChem (CID 65028371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).