N-butyl-4-chloro-N-methylphthalazin-1-amine

C13H16ClN3 — CID 62140980

IUPACN-butyl-4-chloro-N-methylphthalazin-1-amine
SMILESCCCCN(C)c1nnc(Cl)c2ccccc12
InChIInChI=1S/C13H16ClN3/c1-3-4-9-17(2)13-11-8-6-5-7-10(11)12(14)15-16-13/h5-8H,3-4,9H2,1-2H3
InChIKeyWCTHLSDQZCZHTD-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.52
Rot. Bonds4

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

N-butyl-4-chloro-N-methylphthalazin-1-amine (PubChem CID 62140980) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-butyl-4-chloro-N-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-butyl-4-chloro-N-methylphthalazin-1-amine
PubChem CID62140980
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-butyl-4-chloro-N-methylphthalazin-1-amine
SMILESCCCCN(C)c1nnc(Cl)c2ccccc12
InChIInChI=1S/C13H16ClN3/c1-3-4-9-17(2)13-11-8-6-5-7-10(11)12(14)15-16-13/h5-8H,3-4,9H2,1-2H3
InChIKeyWCTHLSDQZCZHTD-UHFFFAOYSA-N
XLogP3.52
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-methylphthalazin-1-amine?
The IUPAC name of N-butyl-4-chloro-N-methylphthalazin-1-amine (CID 62140980) is N-butyl-4-chloro-N-methylphthalazin-1-amine.
What is the SMILES notation for N-butyl-4-chloro-N-methylphthalazin-1-amine?
The canonical SMILES for N-butyl-4-chloro-N-methylphthalazin-1-amine is CCCCN(C)c1nnc(Cl)c2ccccc12.
What is the InChIKey of N-butyl-4-chloro-N-methylphthalazin-1-amine?
The InChIKey is WCTHLSDQZCZHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-3-4-9-17(2)13-11-8-6-5-7-10(11)12(14)15-16-13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of N-butyl-4-chloro-N-methylphthalazin-1-amine?
N-butyl-4-chloro-N-methylphthalazin-1-amine has a molecular weight of 249.75 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-N-methylphthalazin-1-amine is sourced from PubChem (CID 62140980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).