2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride

C23H25Cl2N3O — CID 71184621

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
SMILESCl.NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C23H24ClN3O.ClH/c24-19-8-4-7-18(15-19)23(16-25)13-11-20(12-14-23)27-22(28)10-9-21(26-27)17-5-2-1-3-6-17;/h1-10,15,20H,11-14,16,25H2;1H
InChIKeyTYFCXIKBGMKKBV-UHFFFAOYSA-N
MW430.38 g/mol
LogP5.00
Rot. Bonds4

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride (PubChem CID 71184621) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
PubChem CID71184621
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
SMILESCl.NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C23H24ClN3O.ClH/c24-19-8-4-7-18(15-19)23(16-25)13-11-20(12-14-23)27-22(28)10-9-21(26-27)17-5-2-1-3-6-17;/h1-10,15,20H,11-14,16,25H2;1H
InChIKeyTYFCXIKBGMKKBV-UHFFFAOYSA-N
XLogP5.00
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 55.00
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-phenylpyridazin-3-one;hydrochloride?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride (CID 71184621) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride is Cl.NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)ccc2=O)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride?
The InChIKey is TYFCXIKBGMKKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O.ClH/c24-19-8-4-7-18(15-19)23(16-25)13-11-20(12-14-23)27-22(28)10-9-21(26-27)17-5-2-1-3-6-17;/h1-10,15,20H,11-14,16,25H2;1H.
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride has a molecular weight of 430.38 g/mol, XLogP of 5.00, 4 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-phenylpyridazin-3-one;hydrochloride is sourced from PubChem (CID 71184621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).