4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline

C23H33NO2 — CID 164667015

IUPAC4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline
SMILESCCCOc1c(CC)cccc1Cc1c(N)ccc(CC)c1OCCC
InChIInChI=1S/C23H33NO2/c1-5-14-25-22-17(7-3)10-9-11-19(22)16-20-21(24)13-12-18(8-4)23(20)26-15-6-2/h9-13H,5-8,14-16,24H2,1-4H3
InChIKeyCMUUKTSOGQLDSZ-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.56
Rot. Bonds10

About 4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline

4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline (PubChem CID 164667015) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline.

Molecular Properties

Compound Name4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline
PubChem CID164667015
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline
SMILESCCCOc1c(CC)cccc1Cc1c(N)ccc(CC)c1OCCC
InChIInChI=1S/C23H33NO2/c1-5-14-25-22-17(7-3)10-9-11-19(22)16-20-21(24)13-12-18(8-4)23(20)26-15-6-2/h9-13H,5-8,14-16,24H2,1-4H3
InChIKeyCMUUKTSOGQLDSZ-UHFFFAOYSA-N
XLogP5.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.56
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 4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline?
The IUPAC name of 4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline (CID 164667015) is 4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline.
What is the SMILES notation for 4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline?
The canonical SMILES for 4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline is CCCOc1c(CC)cccc1Cc1c(N)ccc(CC)c1OCCC.
What is the InChIKey of 4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline?
The InChIKey is CMUUKTSOGQLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-5-14-25-22-17(7-3)10-9-11-19(22)16-20-21(24)13-12-18(8-4)23(20)26-15-6-2/h9-13H,5-8,14-16,24H2,1-4H3.
What are the key properties of 4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline?
4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline has a molecular weight of 355.52 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(3-ethyl-2-propoxyphenyl)methyl]-3-propoxyaniline is sourced from PubChem (CID 164667015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).