N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride

C22H32Cl10N2 — CID 90665221

IUPACN-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.Clc1ccc(CNCC2CCCC(CNCc3ccc(Cl)cc3Cl)C2)c(Cl)c1
InChIInChI=1S/C22H26Cl4N2.6ClH/c23-19-6-4-17(21(25)9-19)13-27-11-15-2-1-3-16(8-15)12-28-14-18-5-7-20(24)10-22(18)26;;;;;;/h4-7,9-10,15-16,27-28H,1-3,8,11-14H2;6*1H
InChIKeyIREPAJAWGZFBTB-UHFFFAOYSA-N
MW679.04 g/mol
LogP9.52
Rot. Bonds8

About N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride

N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride (PubChem CID 90665221) has the molecular formula C22H32Cl10N2 and a molecular weight of 679.04 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride
PubChem CID90665221
Molecular FormulaC22H32Cl10N2
Molecular Weight679.04 g/mol
Exact Mass673.95
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.Clc1ccc(CNCC2CCCC(CNCc3ccc(Cl)cc3Cl)C2)c(Cl)c1
InChIInChI=1S/C22H26Cl4N2.6ClH/c23-19-6-4-17(21(25)9-19)13-27-11-15-2-1-3-16(8-15)12-28-14-18-5-7-20(24)10-22(18)26;;;;;;/h4-7,9-10,15-16,27-28H,1-3,8,11-14H2;6*1H
InChIKeyIREPAJAWGZFBTB-UHFFFAOYSA-N
XLogP9.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.04
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride with MolForge

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Related Compounds

3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699917
1-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 43317354
3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclobutan-1-ol
CID 66005122
N-[(2,6-dichlorophenyl)methyl]-1-[3-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride
CID 90664483
N-[(2,6-dichlorophenyl)methyl]-1-[3-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine
CID 46231607
N-[(2,4-dichlorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60856676
1-(3-chlorocyclohexyl)-N-[(2-chlorophenyl)methyl]methanamine
CID 106122381
N-[(2,4-dichlorophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207914
4-chloro-2-[(cyclohexylmethylamino)methyl]phenol
CID 25163929
3-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699903
N-[(4-chloro-2-methylphenyl)methyl]-1-cyclopropylmethanamine
CID 104853922
3-[[(4-chlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699808

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride (CID 90665221) is N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.Clc1ccc(CNCC2CCCC(CNCc3ccc(Cl)cc3Cl)C2)c(Cl)c1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride?
The InChIKey is IREPAJAWGZFBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl4N2.6ClH/c23-19-6-4-17(21(25)9-19)13-27-11-15-2-1-3-16(8-15)12-28-14-18-5-7-20(24)10-22(18)26;;;;;;/h4-7,9-10,15-16,27-28H,1-3,8,11-14H2;6*1H.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride?
N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride has a molecular weight of 679.04 g/mol, XLogP of 9.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1-[3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride is sourced from PubChem (CID 90665221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).