2,4-dioctyl-6-phenylmethoxyaniline

C29H45NO — CID 139652688

IUPAC2,4-dioctyl-6-phenylmethoxyaniline
SMILESCCCCCCCCc1cc(CCCCCCCC)c(N)c(OCc2ccccc2)c1
InChIInChI=1S/C29H45NO/c1-3-5-7-9-11-14-20-26-22-27(21-17-12-10-8-6-4-2)29(30)28(23-26)31-24-25-18-15-13-16-19-25/h13,15-16,18-19,22-23H,3-12,14,17,20-21,24,30H2,1-2H3
InChIKeyVVWIOOCNOISZAH-UHFFFAOYSA-N
MW423.69 g/mol
LogP8.65
Rot. Bonds17

About 2,4-dioctyl-6-phenylmethoxyaniline

2,4-dioctyl-6-phenylmethoxyaniline (PubChem CID 139652688) has the molecular formula C29H45NO and a molecular weight of 423.69 g/mol. Its IUPAC name is 2,4-dioctyl-6-phenylmethoxyaniline.

Molecular Properties

Compound Name2,4-dioctyl-6-phenylmethoxyaniline
PubChem CID139652688
Molecular FormulaC29H45NO
Molecular Weight423.69 g/mol
Exact Mass423.35
IUPAC Name2,4-dioctyl-6-phenylmethoxyaniline
SMILESCCCCCCCCc1cc(CCCCCCCC)c(N)c(OCc2ccccc2)c1
InChIInChI=1S/C29H45NO/c1-3-5-7-9-11-14-20-26-22-27(21-17-12-10-8-6-4-2)29(30)28(23-26)31-24-25-18-15-13-16-19-25/h13,15-16,18-19,22-23H,3-12,14,17,20-21,24,30H2,1-2H3
InChIKeyVVWIOOCNOISZAH-UHFFFAOYSA-N
XLogP8.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-pentyl-2,3-bis(phenylmethoxy)benzoic acid
CID 118026037
methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate
CID 130263523
octaoctacontylbenzene
CID 165359374
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
phenoxymethylbenzene;tetradecane
CID 175006528
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 2,4-dioctyl-6-phenylmethoxyaniline?
The IUPAC name of 2,4-dioctyl-6-phenylmethoxyaniline (CID 139652688) is 2,4-dioctyl-6-phenylmethoxyaniline.
What is the SMILES notation for 2,4-dioctyl-6-phenylmethoxyaniline?
The canonical SMILES for 2,4-dioctyl-6-phenylmethoxyaniline is CCCCCCCCc1cc(CCCCCCCC)c(N)c(OCc2ccccc2)c1.
What is the InChIKey of 2,4-dioctyl-6-phenylmethoxyaniline?
The InChIKey is VVWIOOCNOISZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO/c1-3-5-7-9-11-14-20-26-22-27(21-17-12-10-8-6-4-2)29(30)28(23-26)31-24-25-18-15-13-16-19-25/h13,15-16,18-19,22-23H,3-12,14,17,20-21,24,30H2,1-2H3.
What are the key properties of 2,4-dioctyl-6-phenylmethoxyaniline?
2,4-dioctyl-6-phenylmethoxyaniline has a molecular weight of 423.69 g/mol, XLogP of 8.65, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioctyl-6-phenylmethoxyaniline is sourced from PubChem (CID 139652688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).