N-butyl-4-methylphthalazin-1-amine

C13H17N3 — CID 43395112

IUPACN-butyl-4-methylphthalazin-1-amine
SMILESCCCCNc1nnc(C)c2ccccc12
InChIInChI=1S/C13H17N3/c1-3-4-9-14-13-12-8-6-5-7-11(12)10(2)15-16-13/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyIRSWEIMPDUMMMV-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.15
Rot. Bonds4

About N-butyl-4-methylphthalazin-1-amine

N-butyl-4-methylphthalazin-1-amine (PubChem CID 43395112) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is N-butyl-4-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-butyl-4-methylphthalazin-1-amine
PubChem CID43395112
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC NameN-butyl-4-methylphthalazin-1-amine
SMILESCCCCNc1nnc(C)c2ccccc12
InChIInChI=1S/C13H17N3/c1-3-4-9-14-13-12-8-6-5-7-11(12)10(2)15-16-13/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyIRSWEIMPDUMMMV-UHFFFAOYSA-N
XLogP3.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methylphthalazin-1-amine?
The IUPAC name of N-butyl-4-methylphthalazin-1-amine (CID 43395112) is N-butyl-4-methylphthalazin-1-amine.
What is the SMILES notation for N-butyl-4-methylphthalazin-1-amine?
The canonical SMILES for N-butyl-4-methylphthalazin-1-amine is CCCCNc1nnc(C)c2ccccc12.
What is the InChIKey of N-butyl-4-methylphthalazin-1-amine?
The InChIKey is IRSWEIMPDUMMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-4-9-14-13-12-8-6-5-7-11(12)10(2)15-16-13/h5-8H,3-4,9H2,1-2H3,(H,14,16).
What are the key properties of N-butyl-4-methylphthalazin-1-amine?
N-butyl-4-methylphthalazin-1-amine has a molecular weight of 215.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methylphthalazin-1-amine is sourced from PubChem (CID 43395112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).