4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine

C28H48N6 — CID 19003925

IUPAC4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine
SMILESCCN(CC)CCN(CCCCN(c1ccc(N)cc1)c1ccc(N)cc1)CCN(CC)CC
InChIInChI=1S/C28H48N6/c1-5-31(6-2)21-23-33(24-22-32(7-3)8-4)19-9-10-20-34(27-15-11-25(29)12-16-27)28-17-13-26(30)14-18-28/h11-18H,5-10,19-24,29-30H2,1-4H3
InChIKeyZKQJUQSJTXPUSD-UHFFFAOYSA-N
MW468.73 g/mol
LogP4.75
Rot. Bonds17

About 4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine

4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine (PubChem CID 19003925) has the molecular formula C28H48N6 and a molecular weight of 468.73 g/mol. Its IUPAC name is 4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine
PubChem CID19003925
Molecular FormulaC28H48N6
Molecular Weight468.73 g/mol
Exact Mass468.39
IUPAC Name4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine
SMILESCCN(CC)CCN(CCCCN(c1ccc(N)cc1)c1ccc(N)cc1)CCN(CC)CC
InChIInChI=1S/C28H48N6/c1-5-31(6-2)21-23-33(24-22-32(7-3)8-4)19-9-10-20-34(27-15-11-25(29)12-16-27)28-17-13-26(30)14-18-28/h11-18H,5-10,19-24,29-30H2,1-4H3
InChIKeyZKQJUQSJTXPUSD-UHFFFAOYSA-N
XLogP4.75
TPSA65.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.73
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-(4-aminophenyl)-4-N-dodecylbenzene-1,4-diamine
CID 18942806
4-[3-(diethylamino)propyl]aniline
CID 10608385
N',N'-diethylpropane-1,3-diamine;4-N,4-N-dimethylbenzene-1,4-diamine
CID 175099218
4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde
CID 88511244
4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine
CID 58794851
4-[[ethyl(octyl)amino]methyl]aniline
CID 43458886
4-[[decyl(ethyl)amino]methyl]aniline
CID 63532932
4-(diethylamino)butyl 4-aminobenzoate;hydrochloride
CID 131875080
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-N-methyl-4-N-pentylbenzene-1,4-diamine
CID 28894857
4-[3-[ethyl(2-methylbutyl)amino]propyl]aniline
CID 115342218
4-N,4-N-diethylbenzene-1,4-diamine chloride
CID 18327270

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine?
The IUPAC name of 4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine (CID 19003925) is 4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine is CCN(CC)CCN(CCCCN(c1ccc(N)cc1)c1ccc(N)cc1)CCN(CC)CC.
What is the InChIKey of 4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine?
The InChIKey is ZKQJUQSJTXPUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N6/c1-5-31(6-2)21-23-33(24-22-32(7-3)8-4)19-9-10-20-34(27-15-11-25(29)12-16-27)28-17-13-26(30)14-18-28/h11-18H,5-10,19-24,29-30H2,1-4H3.
What are the key properties of 4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine?
4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine has a molecular weight of 468.73 g/mol, XLogP of 4.75, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine is sourced from PubChem (CID 19003925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).