N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine

C16H20BrN3 — CID 102637599

IUPACN-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine
SMILESCc1nnc(N(C)C2CCCCC2Br)c2ccccc12
InChIInChI=1S/C16H20BrN3/c1-11-12-7-3-4-8-13(12)16(19-18-11)20(2)15-10-6-5-9-14(15)17/h3-4,7-8,14-15H,5-6,9-10H2,1-2H3
InChIKeyNVBXJOKAVBSZGI-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.08
Rot. Bonds2

About N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine

N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine (PubChem CID 102637599) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine
PubChem CID102637599
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC NameN-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine
SMILESCc1nnc(N(C)C2CCCCC2Br)c2ccccc12
InChIInChI=1S/C16H20BrN3/c1-11-12-7-3-4-8-13(12)16(19-18-11)20(2)15-10-6-5-9-14(15)17/h3-4,7-8,14-15H,5-6,9-10H2,1-2H3
InChIKeyNVBXJOKAVBSZGI-UHFFFAOYSA-N
XLogP4.08
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
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-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine?
The IUPAC name of N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine (CID 102637599) is N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine.
What is the SMILES notation for N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine?
The canonical SMILES for N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine is Cc1nnc(N(C)C2CCCCC2Br)c2ccccc12.
What is the InChIKey of N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine?
The InChIKey is NVBXJOKAVBSZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-11-12-7-3-4-8-13(12)16(19-18-11)20(2)15-10-6-5-9-14(15)17/h3-4,7-8,14-15H,5-6,9-10H2,1-2H3.
What are the key properties of N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine?
N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine has a molecular weight of 334.26 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-N,4-dimethylphthalazin-1-amine is sourced from PubChem (CID 102637599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).