4-bromo-N,N,2-triethylaniline

C12H18BrN — CID 66672004

IUPAC4-bromo-N,N,2-triethylaniline
SMILESCCc1cc(Br)ccc1N(CC)CC
InChIInChI=1S/C12H18BrN/c1-4-10-9-11(13)7-8-12(10)14(5-2)6-3/h7-9H,4-6H2,1-3H3
InChIKeyKRMXDCZSRUIPRP-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.86
Rot. Bonds4

About 4-bromo-N,N,2-triethylaniline

4-bromo-N,N,2-triethylaniline (PubChem CID 66672004) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 4-bromo-N,N,2-triethylaniline.

Molecular Properties

Compound Name4-bromo-N,N,2-triethylaniline
PubChem CID66672004
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name4-bromo-N,N,2-triethylaniline
SMILESCCc1cc(Br)ccc1N(CC)CC
InChIInChI=1S/C12H18BrN/c1-4-10-9-11(13)7-8-12(10)14(5-2)6-3/h7-9H,4-6H2,1-3H3
InChIKeyKRMXDCZSRUIPRP-UHFFFAOYSA-N
XLogP3.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N,2-triethylaniline?
The IUPAC name of 4-bromo-N,N,2-triethylaniline (CID 66672004) is 4-bromo-N,N,2-triethylaniline.
What is the SMILES notation for 4-bromo-N,N,2-triethylaniline?
The canonical SMILES for 4-bromo-N,N,2-triethylaniline is CCc1cc(Br)ccc1N(CC)CC.
What is the InChIKey of 4-bromo-N,N,2-triethylaniline?
The InChIKey is KRMXDCZSRUIPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-4-10-9-11(13)7-8-12(10)14(5-2)6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-bromo-N,N,2-triethylaniline?
4-bromo-N,N,2-triethylaniline has a molecular weight of 256.19 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N,2-triethylaniline is sourced from PubChem (CID 66672004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).