N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline

C13H21N3S2 — CID 19904678

IUPACN-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline
SMILESCCCCSSCC/N=N/Nc1ccc(C)cc1
InChIInChI=1S/C13H21N3S2/c1-3-4-10-17-18-11-9-14-16-15-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,14,15)
InChIKeyQKFMTDXBPLNEAJ-UHFFFAOYSA-N
MW283.47 g/mol
LogP4.96
Rot. Bonds9

About N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline

N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline (PubChem CID 19904678) has the molecular formula C13H21N3S2 and a molecular weight of 283.47 g/mol. Its IUPAC name is N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline
PubChem CID19904678
Molecular FormulaC13H21N3S2
Molecular Weight283.47 g/mol
Exact Mass283.12
IUPAC NameN-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline
SMILESCCCCSSCC/N=N/Nc1ccc(C)cc1
InChIInChI=1S/C13H21N3S2/c1-3-4-10-17-18-11-9-14-16-15-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,14,15)
InChIKeyQKFMTDXBPLNEAJ-UHFFFAOYSA-N
XLogP4.96
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(propyldiazenyl)aniline
CID 13017212
1-(butyldisulfanyl)butane;toluene
CID 175234037
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-butyl-4-methylbenzene;N-methylmethanamine
CID 143818952
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
4-methyl-N-(trideuteriomethyldiazenyl)aniline
CID 87225467
1-(butyldisulfanyl)butane;copper
CID 159977501
4-methyl-N-(4-nonylphenyl)aniline
CID 71021938
4-methyl-N-(4-octylphenyl)aniline
CID 20625735
4-methyl-N-octylaniline
CID 11816856
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
CID 135007968
CID 135007968

Frequently Asked Questions

What is the IUPAC name of N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline?
The IUPAC name of N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline (CID 19904678) is N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline.
What is the SMILES notation for N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline?
The canonical SMILES for N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline is CCCCSSCC/N=N/Nc1ccc(C)cc1.
What is the InChIKey of N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline?
The InChIKey is QKFMTDXBPLNEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S2/c1-3-4-10-17-18-11-9-14-16-15-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline?
N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline has a molecular weight of 283.47 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butyldisulfanyl)ethyldiazenyl]-4-methylaniline is sourced from PubChem (CID 19904678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).