3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline

C21H25BrN2 — CID 122190787

IUPAC3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline
SMILESCCc1cc2ccccc2n1CCCCNc1ccc(C)c(Br)c1
InChIInChI=1S/C21H25BrN2/c1-3-19-14-17-8-4-5-9-21(17)24(19)13-7-6-12-23-18-11-10-16(2)20(22)15-18/h4-5,8-11,14-15,23H,3,6-7,12-13H2,1-2H3
InChIKeyTUTKMYINRNOSOH-UHFFFAOYSA-N
MW385.35 g/mol
LogP6.17
Rot. Bonds7

About 3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline

3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline (PubChem CID 122190787) has the molecular formula C21H25BrN2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline
PubChem CID122190787
Molecular FormulaC21H25BrN2
Molecular Weight385.35 g/mol
Exact Mass384.12
IUPAC Name3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline
SMILESCCc1cc2ccccc2n1CCCCNc1ccc(C)c(Br)c1
InChIInChI=1S/C21H25BrN2/c1-3-19-14-17-8-4-5-9-21(17)24(19)13-7-6-12-23-18-11-10-16(2)20(22)15-18/h4-5,8-11,14-15,23H,3,6-7,12-13H2,1-2H3
InChIKeyTUTKMYINRNOSOH-UHFFFAOYSA-N
XLogP6.17
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.35
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline?
The IUPAC name of 3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline (CID 122190787) is 3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline.
What is the SMILES notation for 3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline?
The canonical SMILES for 3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline is CCc1cc2ccccc2n1CCCCNc1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline?
The InChIKey is TUTKMYINRNOSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2/c1-3-19-14-17-8-4-5-9-21(17)24(19)13-7-6-12-23-18-11-10-16(2)20(22)15-18/h4-5,8-11,14-15,23H,3,6-7,12-13H2,1-2H3.
What are the key properties of 3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline?
3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline has a molecular weight of 385.35 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(2-ethylindol-1-yl)butyl]-4-methylaniline is sourced from PubChem (CID 122190787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).