N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine

C46H80N2O2 — CID 139955102

IUPACN-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine
SMILESCCCCCCCCN(CCCCCCC)COCc1ccc(-c2ccc(COCN(CCCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C46H80N2O2/c1-5-9-13-17-21-25-37-47(35-23-19-15-11-7-3)41-49-39-43-27-31-45(32-28-43)46-33-29-44(30-34-46)40-50-42-48(36-24-20-16-12-8-4)38-26-22-18-14-10-6-2/h27-34H,5-26,35-42H2,1-4H3
InChIKeyWUAIVORAKJWGGH-UHFFFAOYSA-N
MW693.16 g/mol
LogP13.57
Rot. Bonds35

About N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine

N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine (PubChem CID 139955102) has the molecular formula C46H80N2O2 and a molecular weight of 693.16 g/mol. Its IUPAC name is N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine.

Molecular Properties

Compound NameN-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine
PubChem CID139955102
Molecular FormulaC46H80N2O2
Molecular Weight693.16 g/mol
Exact Mass692.62
IUPAC NameN-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine
SMILESCCCCCCCCN(CCCCCCC)COCc1ccc(-c2ccc(COCN(CCCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C46H80N2O2/c1-5-9-13-17-21-25-37-47(35-23-19-15-11-7-3)41-49-39-43-27-31-45(32-28-43)46-33-29-44(30-34-46)40-50-42-48(36-24-20-16-12-8-4)38-26-22-18-14-10-6-2/h27-34H,5-26,35-42H2,1-4H3
InChIKeyWUAIVORAKJWGGH-UHFFFAOYSA-N
XLogP13.57
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.16
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine with MolForge

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Related Compounds

N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine
CID 139955896
[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate
CID 139954314
[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955722
[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
CID 139955324
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
1-decyl-4-[(4-decylphenyl)methoxymethyl]benzene
CID 154488983
1-methyl-4-(octoxymethyl)benzene
CID 86156710
N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine
CID 139955843
N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine
CID 139954217
N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine
CID 139955839
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-(hexoxymethyl)phenol
CID 14816980

Frequently Asked Questions

What is the IUPAC name of N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine?
The IUPAC name of N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine (CID 139955102) is N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine.
What is the SMILES notation for N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine?
The canonical SMILES for N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine is CCCCCCCCN(CCCCCCC)COCc1ccc(-c2ccc(COCN(CCCCCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine?
The InChIKey is WUAIVORAKJWGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80N2O2/c1-5-9-13-17-21-25-37-47(35-23-19-15-11-7-3)41-49-39-43-27-31-45(32-28-43)46-33-29-44(30-34-46)40-50-42-48(36-24-20-16-12-8-4)38-26-22-18-14-10-6-2/h27-34H,5-26,35-42H2,1-4H3.
What are the key properties of N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine?
N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine has a molecular weight of 693.16 g/mol, XLogP of 13.57, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine is sourced from PubChem (CID 139955102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).