4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine

C28H47N5 — CID 58794851

IUPAC4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCCN(CCCN(CCC)c1ccc(N)cc1)CCCN(CCC)c1ccc(N)cc1
InChIInChI=1S/C28H47N5/c1-4-7-20-31(21-8-23-32(18-5-2)27-14-10-25(29)11-15-27)22-9-24-33(19-6-3)28-16-12-26(30)13-17-28/h10-17H,4-9,18-24,29-30H2,1-3H3
InChIKeyINPQEQAUAMRDIB-UHFFFAOYSA-N
MW453.72 g/mol
LogP5.87
Rot. Bonds17

About 4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine

4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine (PubChem CID 58794851) has the molecular formula C28H47N5 and a molecular weight of 453.72 g/mol. Its IUPAC name is 4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine
PubChem CID58794851
Molecular FormulaC28H47N5
Molecular Weight453.72 g/mol
Exact Mass453.38
IUPAC Name4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCCN(CCCN(CCC)c1ccc(N)cc1)CCCN(CCC)c1ccc(N)cc1
InChIInChI=1S/C28H47N5/c1-4-7-20-31(21-8-23-32(18-5-2)27-14-10-25(29)11-15-27)22-9-24-33(19-6-3)28-16-12-26(30)13-17-28/h10-17H,4-9,18-24,29-30H2,1-3H3
InChIKeyINPQEQAUAMRDIB-UHFFFAOYSA-N
XLogP5.87
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
aniline;4-N,4-N-dipropylbenzene-1,4-diamine
CID 174806635
3-(4-amino-N-butylanilino)propane-1-sulfonic acid
CID 4614654
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-N-[2-(3-methoxypropoxy)ethyl]-4-N-propylbenzene-1,4-diamine
CID 103180403
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
N,N-dibutyl-4-fluoroaniline
CID 15399711

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine (CID 58794851) is 4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine is CCCCN(CCCN(CCC)c1ccc(N)cc1)CCCN(CCC)c1ccc(N)cc1.
What is the InChIKey of 4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine?
The InChIKey is INPQEQAUAMRDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5/c1-4-7-20-31(21-8-23-32(18-5-2)27-14-10-25(29)11-15-27)22-9-24-33(19-6-3)28-16-12-26(30)13-17-28/h10-17H,4-9,18-24,29-30H2,1-3H3.
What are the key properties of 4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine?
4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine has a molecular weight of 453.72 g/mol, XLogP of 5.87, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 58794851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).