3-docosylaniline

C28H51N — CID 139654071

IUPAC3-docosylaniline
SMILESCCCCCCCCCCCCCCCCCCCCCCc1cccc(N)c1
InChIInChI=1S/C28H51N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27-24-22-25-28(29)26-27/h22,24-26H,2-21,23,29H2,1H3
InChIKeyPXCCQKOVIIUHQD-UHFFFAOYSA-N
MW401.72 g/mol
LogP9.63
Rot. Bonds21

About 3-docosylaniline

3-docosylaniline (PubChem CID 139654071) has the molecular formula C28H51N and a molecular weight of 401.72 g/mol. Its IUPAC name is 3-docosylaniline.

Molecular Properties

Compound Name3-docosylaniline
PubChem CID139654071
Molecular FormulaC28H51N
Molecular Weight401.72 g/mol
Exact Mass401.40
IUPAC Name3-docosylaniline
SMILESCCCCCCCCCCCCCCCCCCCCCCc1cccc(N)c1
InChIInChI=1S/C28H51N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27-24-22-25-28(29)26-27/h22,24-26H,2-21,23,29H2,1H3
InChIKeyPXCCQKOVIIUHQD-UHFFFAOYSA-N
XLogP9.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 59.63
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

3-pentylaniline
CID 19911390
1,3-di(tetradecyl)benzene
CID 91053224
ethane;3-propylaniline;vanadium
CID 143596420
5-decylbenzene-1,3-diamine
CID 134222532
(3-pentylphenyl)hydrazine
CID 70445583
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
1-iodo-3-octylbenzene
CID 134966058
1-chloro-3-octylbenzene
CID 11458768
6-(3-aminophenyl)hexanamide
CID 121009137
3-(3-aminophenyl)propan-1-ol
CID 10103334
3-(3-fluoropropyl)aniline
CID 83855660

Frequently Asked Questions

What is the IUPAC name of 3-docosylaniline?
The IUPAC name of 3-docosylaniline (CID 139654071) is 3-docosylaniline.
What is the SMILES notation for 3-docosylaniline?
The canonical SMILES for 3-docosylaniline is CCCCCCCCCCCCCCCCCCCCCCc1cccc(N)c1.
What is the InChIKey of 3-docosylaniline?
The InChIKey is PXCCQKOVIIUHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27-24-22-25-28(29)26-27/h22,24-26H,2-21,23,29H2,1H3.
What are the key properties of 3-docosylaniline?
3-docosylaniline has a molecular weight of 401.72 g/mol, XLogP of 9.63, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-docosylaniline is sourced from PubChem (CID 139654071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).