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

C17H20ClN3O — CID 70293564

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one
SMILESNCC1(c2cccc(Cl)c2)CCC(n2ncccc2=O)CC1
InChIInChI=1S/C17H20ClN3O/c18-14-4-1-3-13(11-14)17(12-19)8-6-15(7-9-17)21-16(22)5-2-10-20-21/h1-5,10-11,15H,6-9,12,19H2
InChIKeyJCFHGSIDGCTBMB-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.91
Rot. Bonds3

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

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one (PubChem CID 70293564) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one
PubChem CID70293564
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one
SMILESNCC1(c2cccc(Cl)c2)CCC(n2ncccc2=O)CC1
InChIInChI=1S/C17H20ClN3O/c18-14-4-1-3-13(11-14)17(12-19)8-6-15(7-9-17)21-16(22)5-2-10-20-21/h1-5,10-11,15H,6-9,12,19H2
InChIKeyJCFHGSIDGCTBMB-UHFFFAOYSA-N
XLogP2.91
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.91
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]pyridazin-3-one?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one (CID 70293564) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one is NCC1(c2cccc(Cl)c2)CCC(n2ncccc2=O)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one?
The InChIKey is JCFHGSIDGCTBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c18-14-4-1-3-13(11-14)17(12-19)8-6-15(7-9-17)21-16(22)5-2-10-20-21/h1-5,10-11,15H,6-9,12,19H2.
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazin-3-one has a molecular weight of 317.82 g/mol, XLogP of 2.91, 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]pyridazin-3-one is sourced from PubChem (CID 70293564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).