(Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid

C22H32ClF3N2O3 — CID 142934388

About (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid

(Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 142934388) has the molecular formula C22H32ClF3N2O3 and a molecular weight of 464.96 g/mol. Its IUPAC name is (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 142934388
• Molecular Formula: C22H32ClF3N2O3
• Molecular Weight: 464.96 g/mol
• Exact Mass: 464.21
• IUPAC Name: (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid
• SMILES: C/C=C(/CN(Cc1ccc(Cl)cc1)CC1CCC(CN)CC1)OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H31ClN2O.C2HF3O2/c1-3-20(24-2)15-23(14-18-8-10-19(21)11-9-18)13-17-6-4-16(12-22)5-7-17;3-2(4,5)1(6)7/h3,8-11,16-17H,4-7,12-15,22H2,1-2H3;(H,6,7)/b20-3-
• InChIKey: ZUJBKKVQYAJRHV-YXZUUGGESA-N
• XLogP: 5.09
• TPSA: 75.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.96
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid (CID 142934388) is (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid is C/C=C(/CN(Cc1ccc(Cl)cc1)CC1CCC(CN)CC1)OC.O=C(O)C(F)(F)F.

What is the InChIKey of (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ZUJBKKVQYAJRHV-YXZUUGGESA-N. The full InChI is InChI=1S/C20H31ClN2O.C2HF3O2/c1-3-20(24-2)15-23(14-18-8-10-19(21)11-9-18)13-17-6-4-16(12-22)5-7-17;3-2(4,5)1(6)7/h3,8-11,16-17H,4-7,12-15,22H2,1-2H3;(H,6,7)/b20-3-;.

What are the key properties of (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid?

(Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 464.96 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142934388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).