4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline

C20H28N2O2S — CID 70555486

IUPAC4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
SMILESNc1ccc(CCCCS(=O)(=O)CCCCc2ccc(N)cc2)cc1
InChIInChI=1S/C20H28N2O2S/c21-19-11-7-17(8-12-19)5-1-3-15-25(23,24)16-4-2-6-18-9-13-20(22)14-10-18/h7-14H,1-6,15-16,21-22H2
InChIKeyUBYUTQVCDBMGRU-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.61
Rot. Bonds10

About 4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline

4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline (PubChem CID 70555486) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline.

Molecular Properties

Compound Name4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
PubChem CID70555486
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
SMILESNc1ccc(CCCCS(=O)(=O)CCCCc2ccc(N)cc2)cc1
InChIInChI=1S/C20H28N2O2S/c21-19-11-7-17(8-12-19)5-1-3-15-25(23,24)16-4-2-6-18-9-13-20(22)14-10-18/h7-14H,1-6,15-16,21-22H2
InChIKeyUBYUTQVCDBMGRU-UHFFFAOYSA-N
XLogP3.61
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
CID 24833754
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
CID 65095377
4-(3-chloropropyl)aniline
CID 11805171
4-[7-[4-(4-aminophenoxy)phenyl]heptyl]aniline
CID 59646168
(4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride
CID 162252766
4-[5,5,6-tris(4-aminophenyl)hexyl]aniline
CID 174927585
5-(4-aminophenyl)pentanenitrile
CID 13350835

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline?
The IUPAC name of 4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline (CID 70555486) is 4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline.
What is the SMILES notation for 4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline?
The canonical SMILES for 4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline is Nc1ccc(CCCCS(=O)(=O)CCCCc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline?
The InChIKey is UBYUTQVCDBMGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c21-19-11-7-17(8-12-19)5-1-3-15-25(23,24)16-4-2-6-18-9-13-20(22)14-10-18/h7-14H,1-6,15-16,21-22H2.
What are the key properties of 4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline?
4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline has a molecular weight of 360.52 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline is sourced from PubChem (CID 70555486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).