(2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate

C30H62ClN3O3 — CID 161273867

About (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate

(2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate (PubChem CID 161273867) has the molecular formula C30H62ClN3O3 and a molecular weight of 548.30 g/mol. Its IUPAC name is (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate.

Molecular Properties

• Compound Name: (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate
• PubChem CID: 161273867
• Molecular Formula: C30H62ClN3O3
• Molecular Weight: 548.30 g/mol
• Exact Mass: 547.45
• IUPAC Name: (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate
• SMILES: CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)CC1)NCC1CCCC(C2CCC(CN)CC2)C1.O.O.O
• InChI: InChI=1S/C30H56ClN3.3H2O/c1-22(2)30(21-34-16-14-27(15-17-34)25-10-12-29(31)13-11-25)33-20-24-4-3-5-28(18-24)26-8-6-23(19-32)7-9-26;;;/h22-30,33H,3-21,32H2,1-2H3;3*1H2/t23?,24?,25?,26?,28?,29?,30-;;;/m0.../s1
• InChIKey: QBRVRKCLDZREAP-OAKZQGSLSA-N
• XLogP: 4.21
• TPSA: 135.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.30
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate?

The IUPAC name of (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate (CID 161273867) is (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate.

What is the SMILES notation for (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate?

The canonical SMILES for (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate is CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)CC1)NCC1CCCC(C2CCC(CN)CC2)C1.O.O.O.

What is the InChIKey of (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate?

The InChIKey is QBRVRKCLDZREAP-OAKZQGSLSA-N. The full InChI is InChI=1S/C30H56ClN3.3H2O/c1-22(2)30(21-34-16-14-27(15-17-34)25-10-12-29(31)13-11-25)33-20-24-4-3-5-28(18-24)26-8-6-23(19-32)7-9-26;;;/h22-30,33H,3-21,32H2,1-2H3;3*1H2/t23?,24?,25?,26?,28?,29?,30-;;;/m0.../s1.

What are the key properties of (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate?

(2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate has a molecular weight of 548.30 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[3-[4-(aminomethyl)cyclohexyl]cyclohexyl]methyl]-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-amine;trihydrate is sourced from PubChem (CID 161273867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).