4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride

C22H38Cl2N2 — CID 69337826

IUPAC4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(NC2CCCCCCC2)CC1.Cl.Cl
InChIInChI=1S/C22H36N2.2ClH/c1-24(2)22(19-11-7-6-8-12-19)17-15-21(16-18-22)23-20-13-9-4-3-5-10-14-20;;/h6-8,11-12,20-21,23H,3-5,9-10,13-18H2,1-2H3;2*1H
InChIKeyYWOYUMIIQSIDFN-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.93
Rot. Bonds4

About 4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride

4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride (PubChem CID 69337826) has the molecular formula C22H38Cl2N2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride
PubChem CID69337826
Molecular FormulaC22H38Cl2N2
Molecular Weight401.47 g/mol
Exact Mass400.24
IUPAC Name4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(NC2CCCCCCC2)CC1.Cl.Cl
InChIInChI=1S/C22H36N2.2ClH/c1-24(2)22(19-11-7-6-8-12-19)17-15-21(16-18-22)23-20-13-9-4-3-5-10-14-20;;/h6-8,11-12,20-21,23H,3-5,9-10,13-18H2,1-2H3;2*1H
InChIKeyYWOYUMIIQSIDFN-UHFFFAOYSA-N
XLogP5.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride (CID 69337826) is 4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride is CN(C)C1(c2ccccc2)CCC(NC2CCCCCCC2)CC1.Cl.Cl.
What is the InChIKey of 4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride?
The InChIKey is YWOYUMIIQSIDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2.2ClH/c1-24(2)22(19-11-7-6-8-12-19)17-15-21(16-18-22)23-20-13-9-4-3-5-10-14-20;;/h6-8,11-12,20-21,23H,3-5,9-10,13-18H2,1-2H3;2*1H.
What are the key properties of 4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride?
4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 401.47 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 69337826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).