4-(1,3-dioxolan-2-yl)-N-hexadecylaniline

C25H43NO2 — CID 13019277

IUPAC4-(1,3-dioxolan-2-yl)-N-hexadecylaniline
SMILESCCCCCCCCCCCCCCCCNc1ccc(C2OCCO2)cc1
InChIInChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-24-18-16-23(17-19-24)25-27-21-22-28-25/h16-19,25-26H,2-15,20-22H2,1H3
InChIKeyDLODVXFLHUXLID-UHFFFAOYSA-N
MW389.62 g/mol
LogP7.63
Rot. Bonds17

About 4-(1,3-dioxolan-2-yl)-N-hexadecylaniline

4-(1,3-dioxolan-2-yl)-N-hexadecylaniline (PubChem CID 13019277) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-N-hexadecylaniline.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-N-hexadecylaniline
PubChem CID13019277
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name4-(1,3-dioxolan-2-yl)-N-hexadecylaniline
SMILESCCCCCCCCCCCCCCCCNc1ccc(C2OCCO2)cc1
InChIInChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-24-18-16-23(17-19-24)25-27-21-22-28-25/h16-19,25-26H,2-15,20-22H2,1H3
InChIKeyDLODVXFLHUXLID-UHFFFAOYSA-N
XLogP7.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(1,3-dioxolan-2-yl)-N-hexadecylaniline?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-N-hexadecylaniline (CID 13019277) is 4-(1,3-dioxolan-2-yl)-N-hexadecylaniline.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-N-hexadecylaniline?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-N-hexadecylaniline is CCCCCCCCCCCCCCCCNc1ccc(C2OCCO2)cc1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-N-hexadecylaniline?
The InChIKey is DLODVXFLHUXLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-24-18-16-23(17-19-24)25-27-21-22-28-25/h16-19,25-26H,2-15,20-22H2,1H3.
What are the key properties of 4-(1,3-dioxolan-2-yl)-N-hexadecylaniline?
4-(1,3-dioxolan-2-yl)-N-hexadecylaniline has a molecular weight of 389.62 g/mol, XLogP of 7.63, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-N-hexadecylaniline is sourced from PubChem (CID 13019277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).