N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride

C22H32Cl6N2 — CID 90664498

IUPACN-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Clc1ccccc1CNCC1CCC(CNCc2ccccc2Cl)CC1
InChIInChI=1S/C22H28Cl2N2.4ClH/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24;;;;/h1-8,17-18,25-26H,9-16H2;4*1H
InChIKeyXBLMBBUDMBKEOQ-UHFFFAOYSA-N
MW537.23 g/mol
LogP7.37
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride

N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride (PubChem CID 90664498) has the molecular formula C22H32Cl6N2 and a molecular weight of 537.23 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride
PubChem CID90664498
Molecular FormulaC22H32Cl6N2
Molecular Weight537.23 g/mol
Exact Mass534.07
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Clc1ccccc1CNCC1CCC(CNCc2ccccc2Cl)CC1
InChIInChI=1S/C22H28Cl2N2.4ClH/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24;;;;/h1-8,17-18,25-26H,9-16H2;4*1H
InChIKeyXBLMBBUDMBKEOQ-UHFFFAOYSA-N
XLogP7.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.23
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride (CID 90664498) is N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride is Cl.Cl.Cl.Cl.Clc1ccccc1CNCC1CCC(CNCc2ccccc2Cl)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride?
The InChIKey is XBLMBBUDMBKEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2.4ClH/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24;;;;/h1-8,17-18,25-26H,9-16H2;4*1H.
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride?
N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride has a molecular weight of 537.23 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;tetrahydrochloride is sourced from PubChem (CID 90664498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).