N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid

C21H32ClF3N2O2 — CID 142934293

About N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid

N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 142934293) has the molecular formula C21H32ClF3N2O2 and a molecular weight of 436.95 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 142934293
• Molecular Formula: C21H32ClF3N2O2
• Molecular Weight: 436.95 g/mol
• Exact Mass: 436.21
• IUPAC Name: N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CN(Cc1cccc(Cl)c1)CC1CCC(CN)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31ClN2.C2HF3O2/c1-15(2)12-22(14-18-4-3-5-19(20)10-18)13-17-8-6-16(11-21)7-9-17;3-2(4,5)1(6)7/h3-5,10,15-17H,6-9,11-14,21H2,1-2H3;(H,6,7)
• InChIKey: URAHNCSPTVISTK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.95
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid (CID 142934293) is N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid is CC(C)CN(Cc1cccc(Cl)c1)CC1CCC(CN)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?

The InChIKey is URAHNCSPTVISTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2.C2HF3O2/c1-15(2)12-22(14-18-4-3-5-19(20)10-18)13-17-8-6-16(11-21)7-9-17;3-2(4,5)1(6)7/h3-5,10,15-17H,6-9,11-14,21H2,1-2H3;(H,6,7).

What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?

N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 436.95 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142934293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).