2-icosan-9-ylaniline

C26H47N — CID 22408958

IUPAC2-icosan-9-ylaniline
SMILESCCCCCCCCCCCC(CCCCCCCC)c1ccccc1N
InChIInChI=1S/C26H47N/c1-3-5-7-9-11-12-13-15-17-21-24(20-16-14-10-8-6-4-2)25-22-18-19-23-26(25)27/h18-19,22-24H,3-17,20-21,27H2,1-2H3
InChIKeyFXFGLUCQDAGNNE-UHFFFAOYSA-N
MW373.67 g/mol
LogP9.02
Rot. Bonds18

About 2-icosan-9-ylaniline

2-icosan-9-ylaniline (PubChem CID 22408958) has the molecular formula C26H47N and a molecular weight of 373.67 g/mol. Its IUPAC name is 2-icosan-9-ylaniline.

Molecular Properties

Compound Name2-icosan-9-ylaniline
PubChem CID22408958
Molecular FormulaC26H47N
Molecular Weight373.67 g/mol
Exact Mass373.37
IUPAC Name2-icosan-9-ylaniline
SMILESCCCCCCCCCCCC(CCCCCCCC)c1ccccc1N
InChIInChI=1S/C26H47N/c1-3-5-7-9-11-12-13-15-17-21-24(20-16-14-10-8-6-4-2)25-22-18-19-23-26(25)27/h18-19,22-24H,3-17,20-21,27H2,1-2H3
InChIKeyFXFGLUCQDAGNNE-UHFFFAOYSA-N
XLogP9.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.67
LogP ≤ 59.02
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

O-Toluidine
CID 7242
o-Tolidine
CID 8413
p-Toluidine
CID 7813
Benzidine
CID 7111
2,4-Dimethylaniline
CID 7250
4-Aminobiphenyl
CID 7102
2,6-Diaminotoluene
CID 13205
2,5-Diaminotoluene
CID 7252
2-Aminobiphenyl
CID 7015
3,5-Dimethylaniline
CID 7949
3,4-Dimethylaniline
CID 7248
2,5-Dimethylaniline
CID 7259

Frequently Asked Questions

What is the IUPAC name of 2-icosan-9-ylaniline?
The IUPAC name of 2-icosan-9-ylaniline (CID 22408958) is 2-icosan-9-ylaniline.
What is the SMILES notation for 2-icosan-9-ylaniline?
The canonical SMILES for 2-icosan-9-ylaniline is CCCCCCCCCCCC(CCCCCCCC)c1ccccc1N.
What is the InChIKey of 2-icosan-9-ylaniline?
The InChIKey is FXFGLUCQDAGNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N/c1-3-5-7-9-11-12-13-15-17-21-24(20-16-14-10-8-6-4-2)25-22-18-19-23-26(25)27/h18-19,22-24H,3-17,20-21,27H2,1-2H3.
What are the key properties of 2-icosan-9-ylaniline?
2-icosan-9-ylaniline has a molecular weight of 373.67 g/mol, XLogP of 9.02, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosan-9-ylaniline is sourced from PubChem (CID 22408958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).