3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine

C26H40N2S2 — CID 58764382

IUPAC3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine
SMILESCc1cc(C)cc(CCCNCCCSSCCCNCc2cc(C)cc(C)c2)c1
InChIInChI=1S/C26H40N2S2/c1-21-14-22(2)17-25(16-21)8-5-9-27-10-6-12-29-30-13-7-11-28-20-26-18-23(3)15-24(4)19-26/h14-19,27-28H,5-13,20H2,1-4H3
InChIKeyTVQRHLZZZAPJJI-UHFFFAOYSA-N
MW444.75 g/mol
LogP6.39
Rot. Bonds15

About 3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine

3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine (PubChem CID 58764382) has the molecular formula C26H40N2S2 and a molecular weight of 444.75 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine
PubChem CID58764382
Molecular FormulaC26H40N2S2
Molecular Weight444.75 g/mol
Exact Mass444.26
IUPAC Name3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine
SMILESCc1cc(C)cc(CCCNCCCSSCCCNCc2cc(C)cc(C)c2)c1
InChIInChI=1S/C26H40N2S2/c1-21-14-22(2)17-25(16-21)8-5-9-27-10-6-12-29-30-13-7-11-28-20-26-18-23(3)15-24(4)19-26/h14-19,27-28H,5-13,20H2,1-4H3
InChIKeyTVQRHLZZZAPJJI-UHFFFAOYSA-N
XLogP6.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine
CID 65026271
3-(3,5-dimethylphenyl)-N-methylpropan-1-amine
CID 54776136
N-[(3,5-dimethylphenyl)methyl]-7-methyloctan-1-amine
CID 60689891
1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
CID 22920116
2-[3-[(3,5-dimethylphenyl)methylamino]propoxy]ethanol
CID 103992424
2-(4-chlorophenyl)-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 60687979
N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine
CID 61030356
N-[(3,5-dimethylphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
CID 86854931
N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
CID 10592779
N-[(3,5-dimethylphenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351650
N'-cyclohexyl-N-[(3,5-dimethylphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 63451944
N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 102881076

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine?
The IUPAC name of 3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine (CID 58764382) is 3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine?
The canonical SMILES for 3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine is Cc1cc(C)cc(CCCNCCCSSCCCNCc2cc(C)cc(C)c2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine?
The InChIKey is TVQRHLZZZAPJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2S2/c1-21-14-22(2)17-25(16-21)8-5-9-27-10-6-12-29-30-13-7-11-28-20-26-18-23(3)15-24(4)19-26/h14-19,27-28H,5-13,20H2,1-4H3.
What are the key properties of 3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine?
3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine has a molecular weight of 444.75 g/mol, XLogP of 6.39, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine is sourced from PubChem (CID 58764382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).