N,N-dioctadecyl-2-phenoxyaniline

C48H83NO — CID 139724057

IUPACN,N-dioctadecyl-2-phenoxyaniline
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccccc1Oc1ccccc1
InChIInChI=1S/C48H83NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-44-49(47-42-36-37-43-48(47)50-46-40-34-33-35-41-46)45-39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-37,40-43H,3-32,38-39,44-45H2,1-2H3
InChIKeyJEDYARKLLYGJBZ-UHFFFAOYSA-N
MW690.20 g/mol
LogP16.81
Rot. Bonds37

About N,N-dioctadecyl-2-phenoxyaniline

N,N-dioctadecyl-2-phenoxyaniline (PubChem CID 139724057) has the molecular formula C48H83NO and a molecular weight of 690.20 g/mol. Its IUPAC name is N,N-dioctadecyl-2-phenoxyaniline.

Molecular Properties

Compound NameN,N-dioctadecyl-2-phenoxyaniline
PubChem CID139724057
Molecular FormulaC48H83NO
Molecular Weight690.20 g/mol
Exact Mass689.65
IUPAC NameN,N-dioctadecyl-2-phenoxyaniline
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccccc1Oc1ccccc1
InChIInChI=1S/C48H83NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-44-49(47-42-36-37-43-48(47)50-46-40-34-33-35-41-46)45-39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-37,40-43H,3-32,38-39,44-45H2,1-2H3
InChIKeyJEDYARKLLYGJBZ-UHFFFAOYSA-N
XLogP16.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.20
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dioctyl-2-phenoxyaniline
CID 139723274
2-phenoxy-N,N-di(tridecyl)aniline
CID 139723702
2-methoxy-N,N-di(pentadecyl)aniline
CID 139723453
N,N-dihexyl-2-methoxyaniline
CID 59373144
2-fluoro-N-(2-phenoxyphenyl)-N-tridecylacetamide
CID 122591106
2-fluoro-N-hexyl-N-(2-phenoxyphenyl)acetamide
CID 122591136
N'-(2-methoxyphenyl)-N'-octylpropane-1,3-diamine
CID 43319172
2-(dioctadecylamino)phenol
CID 67178725
3-(2-methoxy-N-pentylanilino)propanoic acid
CID 82318150
1-pentadecyl-2-phenoxybenzene
CID 101290758
2-chloro-N,N-dihexylaniline
CID 139723528
2-(N-ethyl-2-phenoxyanilino)acetic acid
CID 100522605

Frequently Asked Questions

What is the IUPAC name of N,N-dioctadecyl-2-phenoxyaniline?
The IUPAC name of N,N-dioctadecyl-2-phenoxyaniline (CID 139724057) is N,N-dioctadecyl-2-phenoxyaniline.
What is the SMILES notation for N,N-dioctadecyl-2-phenoxyaniline?
The canonical SMILES for N,N-dioctadecyl-2-phenoxyaniline is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccccc1Oc1ccccc1.
What is the InChIKey of N,N-dioctadecyl-2-phenoxyaniline?
The InChIKey is JEDYARKLLYGJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H83NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-44-49(47-42-36-37-43-48(47)50-46-40-34-33-35-41-46)45-39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-37,40-43H,3-32,38-39,44-45H2,1-2H3.
What are the key properties of N,N-dioctadecyl-2-phenoxyaniline?
N,N-dioctadecyl-2-phenoxyaniline has a molecular weight of 690.20 g/mol, XLogP of 16.81, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctadecyl-2-phenoxyaniline is sourced from PubChem (CID 139724057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).