[2,4-di(docosoxy)phenyl]methanamine

C51H97NO2 — CID 66652643

IUPAC[2,4-di(docosoxy)phenyl]methanamine
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(CN)c(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C51H97NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-53-50-44-43-49(48-52)51(47-50)54-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44,47H,3-42,45-46,48,52H2,1-2H3
InChIKeyZOSQKYOBDXZORG-UHFFFAOYSA-N
MW756.34 g/mol
LogP17.55
Rot. Bonds45

About [2,4-di(docosoxy)phenyl]methanamine

[2,4-di(docosoxy)phenyl]methanamine (PubChem CID 66652643) has the molecular formula C51H97NO2 and a molecular weight of 756.34 g/mol. Its IUPAC name is [2,4-di(docosoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2,4-di(docosoxy)phenyl]methanamine
PubChem CID66652643
Molecular FormulaC51H97NO2
Molecular Weight756.34 g/mol
Exact Mass755.75
IUPAC Name[2,4-di(docosoxy)phenyl]methanamine
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(CN)c(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C51H97NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-53-50-44-43-49(48-52)51(47-50)54-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44,47H,3-42,45-46,48,52H2,1-2H3
InChIKeyZOSQKYOBDXZORG-UHFFFAOYSA-N
XLogP17.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.34
LogP ≤ 517.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-octoxy-4-propoxyphenyl)methanamine
CID 43472093
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
6-[2-(aminomethyl)-5-propoxyphenoxy]hexan-1-ol
CID 107702428
(2,4-dipentoxyphenyl)methanol
CID 54794877
[2-(aminomethyl)-4-octoxyphenyl]methanethiol
CID 139514618
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
[4-octoxy-2-(trifluoromethyl)phenyl]methanamine
CID 43320906
N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
CID 54804875
4-octoxy-2-propoxyaniline
CID 63676334
N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
CID 54805232
[2-(2-methylsulfonylethoxy)-4-propoxyphenyl]methanamine
CID 60915924
[2-(2-ethylhexoxy)-4-propoxyphenyl]methanamine
CID 63498813

Frequently Asked Questions

What is the IUPAC name of [2,4-di(docosoxy)phenyl]methanamine?
The IUPAC name of [2,4-di(docosoxy)phenyl]methanamine (CID 66652643) is [2,4-di(docosoxy)phenyl]methanamine.
What is the SMILES notation for [2,4-di(docosoxy)phenyl]methanamine?
The canonical SMILES for [2,4-di(docosoxy)phenyl]methanamine is CCCCCCCCCCCCCCCCCCCCCCOc1ccc(CN)c(OCCCCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of [2,4-di(docosoxy)phenyl]methanamine?
The InChIKey is ZOSQKYOBDXZORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H97NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-53-50-44-43-49(48-52)51(47-50)54-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44,47H,3-42,45-46,48,52H2,1-2H3.
What are the key properties of [2,4-di(docosoxy)phenyl]methanamine?
[2,4-di(docosoxy)phenyl]methanamine has a molecular weight of 756.34 g/mol, XLogP of 17.55, 45 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-di(docosoxy)phenyl]methanamine is sourced from PubChem (CID 66652643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).