4-docosan-2-ylaniline

C28H51N — CID 22757336

IUPAC4-docosan-2-ylaniline
SMILESCCCCCCCCCCCCCCCCCCCCC(C)c1ccc(N)cc1
InChIInChI=1S/C28H51N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(2)27-22-24-28(29)25-23-27/h22-26H,3-21,29H2,1-2H3
InChIKeyALKAWBOTQVRKKA-UHFFFAOYSA-N
MW401.72 g/mol
LogP9.80
Rot. Bonds20

About 4-docosan-2-ylaniline

4-docosan-2-ylaniline (PubChem CID 22757336) has the molecular formula C28H51N and a molecular weight of 401.72 g/mol. Its IUPAC name is 4-docosan-2-ylaniline.

Molecular Properties

Compound Name4-docosan-2-ylaniline
PubChem CID22757336
Molecular FormulaC28H51N
Molecular Weight401.72 g/mol
Exact Mass401.40
IUPAC Name4-docosan-2-ylaniline
SMILESCCCCCCCCCCCCCCCCCCCCC(C)c1ccc(N)cc1
InChIInChI=1S/C28H51N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(2)27-22-24-28(29)25-23-27/h22-26H,3-21,29H2,1-2H3
InChIKeyALKAWBOTQVRKKA-UHFFFAOYSA-N
XLogP9.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

4-[1-[4-[1-[4-[1-(4-aminophenyl)decyl]phenyl]pentyl]phenyl]decyl]aniline
CID 22919999
4-(1-aminooctyl)aniline
CID 137458153
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]decyl]phenyl]pentyl]aniline
CID 22920190
4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline
CID 22919758
4-[1-[4-[1-[4-[1-(4-aminophenyl)undecyl]phenyl]ethyl]phenyl]undecyl]aniline
CID 22921087
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
4-[1-[4-[1-[4-[1-(4-aminophenyl)propyl]phenyl]decyl]phenyl]propyl]aniline
CID 22919612
3-(4-aminophenyl)-N-octan-2-ylbutanamide
CID 104502252
4-[4-[butyl(ethyl)amino]butan-2-yl]aniline
CID 113419964
4-[1-(4-ethylphenyl)heptyl]aniline
CID 67687231
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
1-heptan-2-yl-4-(trifluoromethyl)benzene
CID 167049973

Frequently Asked Questions

What is the IUPAC name of 4-docosan-2-ylaniline?
The IUPAC name of 4-docosan-2-ylaniline (CID 22757336) is 4-docosan-2-ylaniline.
What is the SMILES notation for 4-docosan-2-ylaniline?
The canonical SMILES for 4-docosan-2-ylaniline is CCCCCCCCCCCCCCCCCCCCC(C)c1ccc(N)cc1.
What is the InChIKey of 4-docosan-2-ylaniline?
The InChIKey is ALKAWBOTQVRKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(2)27-22-24-28(29)25-23-27/h22-26H,3-21,29H2,1-2H3.
What are the key properties of 4-docosan-2-ylaniline?
4-docosan-2-ylaniline has a molecular weight of 401.72 g/mol, XLogP of 9.80, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-docosan-2-ylaniline is sourced from PubChem (CID 22757336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).