1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride

C23H34Cl2N2 — CID 122177286

IUPAC1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(NCCCc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C23H32N2.2ClH/c1-25(2)23(21-13-7-4-8-14-21)17-15-22(16-18-23)24-19-9-12-20-10-5-3-6-11-20;;/h3-8,10-11,13-14,22,24H,9,12,15-19H2,1-2H3;2*1H
InChIKeyXZCWPAXDSFBWFB-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.45
Rot. Bonds7

About 1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride

1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride (PubChem CID 122177286) has the molecular formula C23H34Cl2N2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride
PubChem CID122177286
Molecular FormulaC23H34Cl2N2
Molecular Weight409.45 g/mol
Exact Mass408.21
IUPAC Name1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(NCCCc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C23H32N2.2ClH/c1-25(2)23(21-13-7-4-8-14-21)17-15-22(16-18-23)24-19-9-12-20-10-5-3-6-11-20;;/h3-8,10-11,13-14,22,24H,9,12,15-19H2,1-2H3;2*1H
InChIKeyXZCWPAXDSFBWFB-UHFFFAOYSA-N
XLogP5.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride?
The IUPAC name of 1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride (CID 122177286) is 1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride?
The canonical SMILES for 1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride is CN(C)C1(c2ccccc2)CCC(NCCCc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride?
The InChIKey is XZCWPAXDSFBWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2.2ClH/c1-25(2)23(21-13-7-4-8-14-21)17-15-22(16-18-23)24-19-9-12-20-10-5-3-6-11-20;;/h3-8,10-11,13-14,22,24H,9,12,15-19H2,1-2H3;2*1H.
What are the key properties of 1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride?
1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 409.45 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-1-phenyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 122177286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).