3-nonyl-N-(3-nonylphenyl)aniline

C30H47N — CID 22168299

IUPAC3-nonyl-N-(3-nonylphenyl)aniline
SMILESCCCCCCCCCc1cccc(Nc2cccc(CCCCCCCCC)c2)c1
InChIInChI=1S/C30H47N/c1-3-5-7-9-11-13-15-19-27-21-17-23-29(25-27)31-30-24-18-22-28(26-30)20-16-14-12-10-8-6-4-2/h17-18,21-26,31H,3-16,19-20H2,1-2H3
InChIKeyNBJDNCGUUVZUIB-UHFFFAOYSA-N
MW421.71 g/mol
LogP10.02
Rot. Bonds18

About 3-nonyl-N-(3-nonylphenyl)aniline

3-nonyl-N-(3-nonylphenyl)aniline (PubChem CID 22168299) has the molecular formula C30H47N and a molecular weight of 421.71 g/mol. Its IUPAC name is 3-nonyl-N-(3-nonylphenyl)aniline.

Molecular Properties

Compound Name3-nonyl-N-(3-nonylphenyl)aniline
PubChem CID22168299
Molecular FormulaC30H47N
Molecular Weight421.71 g/mol
Exact Mass421.37
IUPAC Name3-nonyl-N-(3-nonylphenyl)aniline
SMILESCCCCCCCCCc1cccc(Nc2cccc(CCCCCCCCC)c2)c1
InChIInChI=1S/C30H47N/c1-3-5-7-9-11-13-15-19-27-21-17-23-29(25-27)31-30-24-18-22-28(26-30)20-16-14-12-10-8-6-4-2/h17-18,21-26,31H,3-16,19-20H2,1-2H3
InChIKeyNBJDNCGUUVZUIB-UHFFFAOYSA-N
XLogP10.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-nonyl-N-(3-nonylphenyl)aniline?
The IUPAC name of 3-nonyl-N-(3-nonylphenyl)aniline (CID 22168299) is 3-nonyl-N-(3-nonylphenyl)aniline.
What is the SMILES notation for 3-nonyl-N-(3-nonylphenyl)aniline?
The canonical SMILES for 3-nonyl-N-(3-nonylphenyl)aniline is CCCCCCCCCc1cccc(Nc2cccc(CCCCCCCCC)c2)c1.
What is the InChIKey of 3-nonyl-N-(3-nonylphenyl)aniline?
The InChIKey is NBJDNCGUUVZUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N/c1-3-5-7-9-11-13-15-19-27-21-17-23-29(25-27)31-30-24-18-22-28(26-30)20-16-14-12-10-8-6-4-2/h17-18,21-26,31H,3-16,19-20H2,1-2H3.
What are the key properties of 3-nonyl-N-(3-nonylphenyl)aniline?
3-nonyl-N-(3-nonylphenyl)aniline has a molecular weight of 421.71 g/mol, XLogP of 10.02, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-N-(3-nonylphenyl)aniline is sourced from PubChem (CID 22168299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).