1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine

C38H72N2 — CID 71367267

IUPAC1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(N(CCCCCCCC)CCCCCCCC)cc1
InChIInChI=1S/C38H72N2/c1-5-9-13-17-21-25-33-39(34-26-22-18-14-10-6-2)37-29-31-38(32-30-37)40(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32H,5-28,33-36H2,1-4H3
InChIKeyUGODJTIGDITVGM-UHFFFAOYSA-N
MW557.01 g/mol
LogP12.74
Rot. Bonds30

About 1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine (PubChem CID 71367267) has the molecular formula C38H72N2 and a molecular weight of 557.01 g/mol. Its IUPAC name is 1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
PubChem CID71367267
Molecular FormulaC38H72N2
Molecular Weight557.01 g/mol
Exact Mass556.57
IUPAC Name1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(N(CCCCCCCC)CCCCCCCC)cc1
InChIInChI=1S/C38H72N2/c1-5-9-13-17-21-25-33-39(34-26-22-18-14-10-6-2)37-29-31-38(32-30-37)40(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32H,5-28,33-36H2,1-4H3
InChIKeyUGODJTIGDITVGM-UHFFFAOYSA-N
XLogP12.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20558578
4-fluoro-N,N-dioctylaniline
CID 91747748
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-[nonyl(pentyl)amino]phenol
CID 174874757
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
N,4-dibutyl-N-octylaniline
CID 175203597
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
CID 173423264
N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide
CID 57256742

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine (CID 71367267) is 1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine is CCCCCCCCN(CCCCCCCC)c1ccc(N(CCCCCCCC)CCCCCCCC)cc1.
What is the InChIKey of 1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine?
The InChIKey is UGODJTIGDITVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2/c1-5-9-13-17-21-25-33-39(34-26-22-18-14-10-6-2)37-29-31-38(32-30-37)40(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32H,5-28,33-36H2,1-4H3.
What are the key properties of 1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine?
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine has a molecular weight of 557.01 g/mol, XLogP of 12.74, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine is sourced from PubChem (CID 71367267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).