1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine

C15H18BrN3 — CID 102961043

IUPAC1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine
SMILESCc1nnc(N2CCC(C)C(Br)C2)c2ccccc12
InChIInChI=1S/C15H18BrN3/c1-10-7-8-19(9-14(10)16)15-13-6-4-3-5-12(13)11(2)17-18-15/h3-6,10,14H,7-9H2,1-2H3
InChIKeyFGUJLXIFARTFMW-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.55
Rot. Bonds1

About 1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine

1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine (PubChem CID 102961043) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine.

Molecular Properties

Compound Name1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine
PubChem CID102961043
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine
SMILESCc1nnc(N2CCC(C)C(Br)C2)c2ccccc12
InChIInChI=1S/C15H18BrN3/c1-10-7-8-19(9-14(10)16)15-13-6-4-3-5-12(13)11(2)17-18-15/h3-6,10,14H,7-9H2,1-2H3
InChIKeyFGUJLXIFARTFMW-UHFFFAOYSA-N
XLogP3.55
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(4-methylphthalazin-1-yl)pyrrolidin-3-amine
CID 113282080
1-(4-methylphthalazin-1-yl)piperidin-4-amine
CID 43517082
5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
CID 106543296
N-methyl-1-(4-methylphthalazin-1-yl)piperidin-4-amine
CID 54923632
3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine
CID 102961228
4-(3-bromo-4-methylpiperidin-1-yl)-2-methylquinoline
CID 102961080
[4-[[(3S)-1-(4-methylphthalazin-1-yl)pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97144056
2-(3-bromo-4-methylpiperidin-1-yl)pyrimidine
CID 102961086
1-(4-methylphthalazin-1-yl)piperidin-4-one
CID 43395101
2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine
CID 102961198
[4-(4-methylphthalazin-1-yl)morpholin-2-yl]methanamine
CID 61337016
4-(3-bromo-4-methylpiperidin-1-yl)thieno[3,2-c]pyridine
CID 102961165

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine?
The IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine (CID 102961043) is 1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine.
What is the SMILES notation for 1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine?
The canonical SMILES for 1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine is Cc1nnc(N2CCC(C)C(Br)C2)c2ccccc12.
What is the InChIKey of 1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine?
The InChIKey is FGUJLXIFARTFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-10-7-8-19(9-14(10)16)15-13-6-4-3-5-12(13)11(2)17-18-15/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine?
1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine has a molecular weight of 320.23 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine is sourced from PubChem (CID 102961043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).