1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride

C22H28Cl6N2 — CID 87641780

IUPAC1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride
SMILESCl.Cl.Clc1ccccc1C(Cl)NCC1(CNC(Cl)c2ccccc2Cl)CCCCC1
InChIInChI=1S/C22H26Cl4N2.2ClH/c23-18-10-4-2-8-16(18)20(25)27-14-22(12-6-1-7-13-22)15-28-21(26)17-9-3-5-11-19(17)24;;/h2-5,8-11,20-21,27-28H,1,6-7,12-15H2;2*1H
InChIKeyQJAOASSUMAQAMB-UHFFFAOYSA-N
MW533.20 g/mol
LogP8.14
Rot. Bonds8

About 1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride

1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride (PubChem CID 87641780) has the molecular formula C22H28Cl6N2 and a molecular weight of 533.20 g/mol. Its IUPAC name is 1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride.

Molecular Properties

Compound Name1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride
PubChem CID87641780
Molecular FormulaC22H28Cl6N2
Molecular Weight533.20 g/mol
Exact Mass530.04
IUPAC Name1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride
SMILESCl.Cl.Clc1ccccc1C(Cl)NCC1(CNC(Cl)c2ccccc2Cl)CCCCC1
InChIInChI=1S/C22H26Cl4N2.2ClH/c23-18-10-4-2-8-16(18)20(25)27-14-22(12-6-1-7-13-22)15-28-21(26)17-9-3-5-11-19(17)24;;/h2-5,8-11,20-21,27-28H,1,6-7,12-15H2;2*1H
InChIKeyQJAOASSUMAQAMB-UHFFFAOYSA-N
XLogP8.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.20
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[1-[[1-(2-chlorophenyl)ethylamino]methyl]cyclohexyl]methanol
CID 79985726
N-[(2-chlorophenyl)-(1-methylcyclopentyl)methyl]ethanamine
CID 115801708
[chloro-(2-chlorophenyl)methyl]hydrazine
CID 70089531
1-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentan-1-ol
CID 65108572
2-(2-chlorophenyl)-2-hydroxy-N-[[1-(methoxymethyl)cyclopentyl]methyl]acetamide
CID 91765732
1-chloro-2-[chloro(cyclohexyl)methyl]benzene
CID 86209125
N-[(2-chlorophenyl)-(1-methoxycyclohexyl)methyl]propan-1-amine
CID 116763409
(1R)-1-(2-chlorophenyl)-N-(cycloheptylmethyl)ethanamine
CID 81377732
(1S)-1-(2-chlorophenyl)-N-(cycloheptylmethyl)ethanamine
CID 81377152
(2-chlorophenyl)-(1-phenylcyclohexyl)methanol
CID 63414657
N-[[1-(2-chlorophenyl)cyclopropyl]methyl]propan-2-amine
CID 62596205
[1-[[1-(2-fluorophenyl)ethylamino]methyl]cyclohexyl]methanol
CID 81419006

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride?
The IUPAC name of 1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride (CID 87641780) is 1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride.
What is the SMILES notation for 1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride?
The canonical SMILES for 1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride is Cl.Cl.Clc1ccccc1C(Cl)NCC1(CNC(Cl)c2ccccc2Cl)CCCCC1.
What is the InChIKey of 1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride?
The InChIKey is QJAOASSUMAQAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl4N2.2ClH/c23-18-10-4-2-8-16(18)20(25)27-14-22(12-6-1-7-13-22)15-28-21(26)17-9-3-5-11-19(17)24;;/h2-5,8-11,20-21,27-28H,1,6-7,12-15H2;2*1H.
What are the key properties of 1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride?
1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride has a molecular weight of 533.20 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[[1-[[[chloro-(2-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-(2-chlorophenyl)methanamine;dihydrochloride is sourced from PubChem (CID 87641780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).