N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine

C13H16ClN3 — CID 65027516

IUPACN-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine
SMILESCc1nnc(NC(C)(C)CCl)c2ccccc12
InChIInChI=1S/C13H16ClN3/c1-9-10-6-4-5-7-11(10)12(17-16-9)15-13(2,3)8-14/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyTZTYUHDOSRQDNC-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.37
Rot. Bonds3

About N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine

N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine (PubChem CID 65027516) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine
PubChem CID65027516
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine
SMILESCc1nnc(NC(C)(C)CCl)c2ccccc12
InChIInChI=1S/C13H16ClN3/c1-9-10-6-4-5-7-11(10)12(17-16-9)15-13(2,3)8-14/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyTZTYUHDOSRQDNC-UHFFFAOYSA-N
XLogP3.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine?
The IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine (CID 65027516) is N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine.
What is the SMILES notation for N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine?
The canonical SMILES for N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine is Cc1nnc(NC(C)(C)CCl)c2ccccc12.
What is the InChIKey of N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine?
The InChIKey is TZTYUHDOSRQDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-10-6-4-5-7-11(10)12(17-16-9)15-13(2,3)8-14/h4-7H,8H2,1-3H3,(H,15,17).
What are the key properties of N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine?
N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine has a molecular weight of 249.75 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylpropan-2-yl)-4-methylphthalazin-1-amine is sourced from PubChem (CID 65027516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).