4-(3,3-diethoxypropoxy)-N-methylaniline

C14H23NO3 — CID 81090285

IUPAC4-(3,3-diethoxypropoxy)-N-methylaniline
SMILESCCOC(CCOc1ccc(NC)cc1)OCC
InChIInChI=1S/C14H23NO3/c1-4-16-14(17-5-2)10-11-18-13-8-6-12(15-3)7-9-13/h6-9,14-15H,4-5,10-11H2,1-3H3
InChIKeyOSOXAKGWLHHSFI-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.90
Rot. Bonds9

About 4-(3,3-diethoxypropoxy)-N-methylaniline

4-(3,3-diethoxypropoxy)-N-methylaniline (PubChem CID 81090285) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-(3,3-diethoxypropoxy)-N-methylaniline.

Molecular Properties

Compound Name4-(3,3-diethoxypropoxy)-N-methylaniline
PubChem CID81090285
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-(3,3-diethoxypropoxy)-N-methylaniline
SMILESCCOC(CCOc1ccc(NC)cc1)OCC
InChIInChI=1S/C14H23NO3/c1-4-16-14(17-5-2)10-11-18-13-8-6-12(15-3)7-9-13/h6-9,14-15H,4-5,10-11H2,1-3H3
InChIKeyOSOXAKGWLHHSFI-UHFFFAOYSA-N
XLogP2.90
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropoxy)-N-methylaniline?
The IUPAC name of 4-(3,3-diethoxypropoxy)-N-methylaniline (CID 81090285) is 4-(3,3-diethoxypropoxy)-N-methylaniline.
What is the SMILES notation for 4-(3,3-diethoxypropoxy)-N-methylaniline?
The canonical SMILES for 4-(3,3-diethoxypropoxy)-N-methylaniline is CCOC(CCOc1ccc(NC)cc1)OCC.
What is the InChIKey of 4-(3,3-diethoxypropoxy)-N-methylaniline?
The InChIKey is OSOXAKGWLHHSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-16-14(17-5-2)10-11-18-13-8-6-12(15-3)7-9-13/h6-9,14-15H,4-5,10-11H2,1-3H3.
What are the key properties of 4-(3,3-diethoxypropoxy)-N-methylaniline?
4-(3,3-diethoxypropoxy)-N-methylaniline has a molecular weight of 253.34 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethoxypropoxy)-N-methylaniline is sourced from PubChem (CID 81090285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).