2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one

C18H22ClN3O — CID 71184590

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(C2CCC(CN)(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C18H22ClN3O/c1-13-5-6-17(23)22(21-13)16-7-9-18(12-20,10-8-16)14-3-2-4-15(19)11-14/h2-6,11,16H,7-10,12,20H2,1H3
InChIKeyYZLQZSUOXJJOCP-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.22
Rot. Bonds3

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one (PubChem CID 71184590) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one
PubChem CID71184590
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(C2CCC(CN)(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C18H22ClN3O/c1-13-5-6-17(23)22(21-13)16-7-9-18(12-20,10-8-16)14-3-2-4-15(19)11-14/h2-6,11,16H,7-10,12,20H2,1H3
InChIKeyYZLQZSUOXJJOCP-UHFFFAOYSA-N
XLogP3.22
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one (CID 71184590) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(C2CCC(CN)(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one?
The InChIKey is YZLQZSUOXJJOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-13-5-6-17(23)22(21-13)16-7-9-18(12-20,10-8-16)14-3-2-4-15(19)11-14/h2-6,11,16H,7-10,12,20H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one has a molecular weight of 331.85 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 71184590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).