3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline

C21H34N2O — CID 141005349

IUPAC3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline
SMILESCc1ccc(N)cc1OC(C)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H34N2O/c1-16-13-14-18(22)15-21(16)24-17(2)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-15,17,19-20H,3-12,22H2,1-2H3
InChIKeyGLTMBFGLXWSYEN-UHFFFAOYSA-N
MW330.52 g/mol
LogP5.27
Rot. Bonds5

About 3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline

3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline (PubChem CID 141005349) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline.

Molecular Properties

Compound Name3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline
PubChem CID141005349
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline
SMILESCc1ccc(N)cc1OC(C)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H34N2O/c1-16-13-14-18(22)15-21(16)24-17(2)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-15,17,19-20H,3-12,22H2,1-2H3
InChIKeyGLTMBFGLXWSYEN-UHFFFAOYSA-N
XLogP5.27
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline?
The IUPAC name of 3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline (CID 141005349) is 3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline.
What is the SMILES notation for 3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline?
The canonical SMILES for 3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline is Cc1ccc(N)cc1OC(C)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline?
The InChIKey is GLTMBFGLXWSYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O/c1-16-13-14-18(22)15-21(16)24-17(2)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-15,17,19-20H,3-12,22H2,1-2H3.
What are the key properties of 3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline?
3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline has a molecular weight of 330.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dicyclohexylamino)ethoxy]-4-methylaniline is sourced from PubChem (CID 141005349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).