3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline

C18H30N2O — CID 80740038

IUPAC3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2CCC(CC)(CC)CC2)c1
InChIInChI=1S/C18H30N2O/c1-4-11-21-17-13-15(19)12-16(14-17)20-9-7-18(5-2,6-3)8-10-20/h12-14H,4-11,19H2,1-3H3
InChIKeyYOAQKOOZXSRPIR-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.46
Rot. Bonds6

About 3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline

3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline (PubChem CID 80740038) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline.

Molecular Properties

Compound Name3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline
PubChem CID80740038
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2CCC(CC)(CC)CC2)c1
InChIInChI=1S/C18H30N2O/c1-4-11-21-17-13-15(19)12-16(14-17)20-9-7-18(5-2,6-3)8-10-20/h12-14H,4-11,19H2,1-3H3
InChIKeyYOAQKOOZXSRPIR-UHFFFAOYSA-N
XLogP4.46
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline?
The IUPAC name of 3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline (CID 80740038) is 3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline.
What is the SMILES notation for 3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline?
The canonical SMILES for 3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline is CCCOc1cc(N)cc(N2CCC(CC)(CC)CC2)c1.
What is the InChIKey of 3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline?
The InChIKey is YOAQKOOZXSRPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-11-21-17-13-15(19)12-16(14-17)20-9-7-18(5-2,6-3)8-10-20/h12-14H,4-11,19H2,1-3H3.
What are the key properties of 3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline?
3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline has a molecular weight of 290.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline is sourced from PubChem (CID 80740038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).