4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride

C21H28Cl2N2O2 — CID 142665666

IUPAC4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(Nc2ccc3c(c2)OCO3)CC1.Cl.Cl
InChIInChI=1S/C21H26N2O2.2ClH/c1-23(2)21(16-6-4-3-5-7-16)12-10-17(11-13-21)22-18-8-9-19-20(14-18)25-15-24-19;;/h3-9,14,17,22H,10-13,15H2,1-2H3;2*1H
InChIKeyXJMBDTXYQQRMMS-UHFFFAOYSA-N
MW411.37 g/mol
LogP5.07
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride

4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride (PubChem CID 142665666) has the molecular formula C21H28Cl2N2O2 and a molecular weight of 411.37 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride
PubChem CID142665666
Molecular FormulaC21H28Cl2N2O2
Molecular Weight411.37 g/mol
Exact Mass410.15
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(Nc2ccc3c(c2)OCO3)CC1.Cl.Cl
InChIInChI=1S/C21H26N2O2.2ClH/c1-23(2)21(16-6-4-3-5-7-16)12-10-17(11-13-21)22-18-8-9-19-20(14-18)25-15-24-19;;/h3-9,14,17,22H,10-13,15H2,1-2H3;2*1H
InChIKeyXJMBDTXYQQRMMS-UHFFFAOYSA-N
XLogP5.07
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride (CID 142665666) is 4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride is CN(C)C1(c2ccccc2)CCC(Nc2ccc3c(c2)OCO3)CC1.Cl.Cl.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride?
The InChIKey is XJMBDTXYQQRMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.2ClH/c1-23(2)21(16-6-4-3-5-7-16)12-10-17(11-13-21)22-18-8-9-19-20(14-18)25-15-24-19;;/h3-9,14,17,22H,10-13,15H2,1-2H3;2*1H.
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride?
4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 411.37 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 142665666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).