4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline

C21H28BrN — CID 166335951

IUPAC4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline
SMILESCCN(Cc1ccc(C(C)C)cc1C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H28BrN/c1-6-23(20-11-9-19(22)10-12-20)14-18-8-7-17(15(2)3)13-21(18)16(4)5/h7-13,15-16H,6,14H2,1-5H3
InChIKeyXBKZWEPYVHWNSE-UHFFFAOYSA-N
MW374.37 g/mol
LogP6.72
Rot. Bonds6

About 4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline

4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline (PubChem CID 166335951) has the molecular formula C21H28BrN and a molecular weight of 374.37 g/mol. Its IUPAC name is 4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline.

Molecular Properties

Compound Name4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline
PubChem CID166335951
Molecular FormulaC21H28BrN
Molecular Weight374.37 g/mol
Exact Mass373.14
IUPAC Name4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline
SMILESCCN(Cc1ccc(C(C)C)cc1C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H28BrN/c1-6-23(20-11-9-19(22)10-12-20)14-18-8-7-17(15(2)3)13-21(18)16(4)5/h7-13,15-16H,6,14H2,1-5H3
InChIKeyXBKZWEPYVHWNSE-UHFFFAOYSA-N
XLogP6.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.37
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline?
The IUPAC name of 4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline (CID 166335951) is 4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline.
What is the SMILES notation for 4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline?
The canonical SMILES for 4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline is CCN(Cc1ccc(C(C)C)cc1C(C)C)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline?
The InChIKey is XBKZWEPYVHWNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN/c1-6-23(20-11-9-19(22)10-12-20)14-18-8-7-17(15(2)3)13-21(18)16(4)5/h7-13,15-16H,6,14H2,1-5H3.
What are the key properties of 4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline?
4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline has a molecular weight of 374.37 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2,4-di(propan-2-yl)phenyl]methyl]-N-ethylaniline is sourced from PubChem (CID 166335951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).