N-(6-chlorohexyl)-4-methylphthalazin-1-amine

C15H20ClN3 — CID 107846136

IUPACN-(6-chlorohexyl)-4-methylphthalazin-1-amine
SMILESCc1nnc(NCCCCCCCl)c2ccccc12
InChIInChI=1S/C15H20ClN3/c1-12-13-8-4-5-9-14(13)15(19-18-12)17-11-7-3-2-6-10-16/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19)
InChIKeyLSVARJLFEDHQSD-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.15
Rot. Bonds7

About N-(6-chlorohexyl)-4-methylphthalazin-1-amine

N-(6-chlorohexyl)-4-methylphthalazin-1-amine (PubChem CID 107846136) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is N-(6-chlorohexyl)-4-methylphthalazin-1-amine.

Molecular Properties

Compound NameN-(6-chlorohexyl)-4-methylphthalazin-1-amine
PubChem CID107846136
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC NameN-(6-chlorohexyl)-4-methylphthalazin-1-amine
SMILESCc1nnc(NCCCCCCCl)c2ccccc12
InChIInChI=1S/C15H20ClN3/c1-12-13-8-4-5-9-14(13)15(19-18-12)17-11-7-3-2-6-10-16/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19)
InChIKeyLSVARJLFEDHQSD-UHFFFAOYSA-N
XLogP4.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-chlorohexyl)-4-methylphthalazin-1-amine?
The IUPAC name of N-(6-chlorohexyl)-4-methylphthalazin-1-amine (CID 107846136) is N-(6-chlorohexyl)-4-methylphthalazin-1-amine.
What is the SMILES notation for N-(6-chlorohexyl)-4-methylphthalazin-1-amine?
The canonical SMILES for N-(6-chlorohexyl)-4-methylphthalazin-1-amine is Cc1nnc(NCCCCCCCl)c2ccccc12.
What is the InChIKey of N-(6-chlorohexyl)-4-methylphthalazin-1-amine?
The InChIKey is LSVARJLFEDHQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-12-13-8-4-5-9-14(13)15(19-18-12)17-11-7-3-2-6-10-16/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19).
What are the key properties of N-(6-chlorohexyl)-4-methylphthalazin-1-amine?
N-(6-chlorohexyl)-4-methylphthalazin-1-amine has a molecular weight of 277.80 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorohexyl)-4-methylphthalazin-1-amine is sourced from PubChem (CID 107846136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).