1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride

C25H34Cl3N — CID 163597059

IUPAC1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride
SMILESCc1c(Cl)cccc1C1CCCCC1.Cc1c(Cl)cccc1C1CCNCC1.Cl
InChIInChI=1S/C13H17Cl.C12H16ClN.ClH/c1-10-12(8-5-9-13(10)14)11-6-3-2-4-7-11;1-9-11(3-2-4-12(9)13)10-5-7-14-8-6-10;/h5,8-9,11H,2-4,6-7H2,1H3;2-4,10,14H,5-8H2,1H3;1H
InChIKeyRJKHHCXSXNYGOW-UHFFFAOYSA-N
MW454.91 g/mol
LogP8.23
Rot. Bonds2

About 1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride

1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride (PubChem CID 163597059) has the molecular formula C25H34Cl3N and a molecular weight of 454.91 g/mol. Its IUPAC name is 1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride
PubChem CID163597059
Molecular FormulaC25H34Cl3N
Molecular Weight454.91 g/mol
Exact Mass453.18
IUPAC Name1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride
SMILESCc1c(Cl)cccc1C1CCCCC1.Cc1c(Cl)cccc1C1CCNCC1.Cl
InChIInChI=1S/C13H17Cl.C12H16ClN.ClH/c1-10-12(8-5-9-13(10)14)11-6-3-2-4-7-11;1-9-11(3-2-4-12(9)13)10-5-7-14-8-6-10;/h5,8-9,11H,2-4,6-7H2,1H3;2-4,10,14H,5-8H2,1H3;1H
InChIKeyRJKHHCXSXNYGOW-UHFFFAOYSA-N
XLogP8.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride?
The IUPAC name of 1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride (CID 163597059) is 1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride.
What is the SMILES notation for 1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride?
The canonical SMILES for 1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride is Cc1c(Cl)cccc1C1CCCCC1.Cc1c(Cl)cccc1C1CCNCC1.Cl.
What is the InChIKey of 1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride?
The InChIKey is RJKHHCXSXNYGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl.C12H16ClN.ClH/c1-10-12(8-5-9-13(10)14)11-6-3-2-4-7-11;1-9-11(3-2-4-12(9)13)10-5-7-14-8-6-10;/h5,8-9,11H,2-4,6-7H2,1H3;2-4,10,14H,5-8H2,1H3;1H.
What are the key properties of 1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride?
1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride has a molecular weight of 454.91 g/mol, XLogP of 8.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-cyclohexyl-2-methylbenzene;4-(3-chloro-2-methylphenyl)piperidine;hydrochloride is sourced from PubChem (CID 163597059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).