4-[5,5,6-tris(4-aminophenyl)hexyl]aniline

C30H34N4 — CID 174927585

IUPAC4-[5,5,6-tris(4-aminophenyl)hexyl]aniline
SMILESNc1ccc(CCCCC(Cc2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C30H34N4/c31-26-12-4-22(5-13-26)3-1-2-20-30(24-8-16-28(33)17-9-24,25-10-18-29(34)19-11-25)21-23-6-14-27(32)15-7-23/h4-19H,1-3,20-21,31-34H2
InChIKeyQVDSIVCOCGYWJI-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.96
Rot. Bonds9

About 4-[5,5,6-tris(4-aminophenyl)hexyl]aniline

4-[5,5,6-tris(4-aminophenyl)hexyl]aniline (PubChem CID 174927585) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is 4-[5,5,6-tris(4-aminophenyl)hexyl]aniline.

Molecular Properties

Compound Name4-[5,5,6-tris(4-aminophenyl)hexyl]aniline
PubChem CID174927585
Molecular FormulaC30H34N4
Molecular Weight450.63 g/mol
Exact Mass450.28
IUPAC Name4-[5,5,6-tris(4-aminophenyl)hexyl]aniline
SMILESNc1ccc(CCCCC(Cc2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C30H34N4/c31-26-12-4-22(5-13-26)3-1-2-20-30(24-8-16-28(33)17-9-24,25-10-18-29(34)19-11-25)21-23-6-14-27(32)15-7-23/h4-19H,1-3,20-21,31-34H2
InChIKeyQVDSIVCOCGYWJI-UHFFFAOYSA-N
XLogP5.96
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-aminophenyl)-1,3-diphenylpropan-2-yl]aniline
CID 23349378
4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline
CID 139935965
4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
CID 70555486
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-(3-chloropropyl)aniline
CID 11805171
4-[7-[4-(4-aminophenoxy)phenyl]heptyl]aniline
CID 59646168
5-(4-aminophenyl)pentanenitrile
CID 13350835
4-N-[3-[4-(trifluoromethyl)phenyl]propyl]benzene-1,4-diamine
CID 170212771
4-[1-[4-[14-[4-[1-(4-aminophenyl)ethyl]phenyl]tetradecyl]phenyl]ethyl]aniline
CID 22920015
3-(4-aminophenyl)propane-1-sulfinic acid
CID 91622863

Frequently Asked Questions

What is the IUPAC name of 4-[5,5,6-tris(4-aminophenyl)hexyl]aniline?
The IUPAC name of 4-[5,5,6-tris(4-aminophenyl)hexyl]aniline (CID 174927585) is 4-[5,5,6-tris(4-aminophenyl)hexyl]aniline.
What is the SMILES notation for 4-[5,5,6-tris(4-aminophenyl)hexyl]aniline?
The canonical SMILES for 4-[5,5,6-tris(4-aminophenyl)hexyl]aniline is Nc1ccc(CCCCC(Cc2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[5,5,6-tris(4-aminophenyl)hexyl]aniline?
The InChIKey is QVDSIVCOCGYWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4/c31-26-12-4-22(5-13-26)3-1-2-20-30(24-8-16-28(33)17-9-24,25-10-18-29(34)19-11-25)21-23-6-14-27(32)15-7-23/h4-19H,1-3,20-21,31-34H2.
What are the key properties of 4-[5,5,6-tris(4-aminophenyl)hexyl]aniline?
4-[5,5,6-tris(4-aminophenyl)hexyl]aniline has a molecular weight of 450.63 g/mol, XLogP of 5.96, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5,6-tris(4-aminophenyl)hexyl]aniline is sourced from PubChem (CID 174927585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).