2-bromo-N,N,5-trimethylaniline

C9H12BrN — CID 3355354

IUPAC2-bromo-N,N,5-trimethylaniline
SMILESCc1ccc(Br)c(N(C)C)c1
InChIInChI=1S/C9H12BrN/c1-7-4-5-8(10)9(6-7)11(2)3/h4-6H,1-3H3
InChIKeyQRPSRXIDVBOPCC-UHFFFAOYSA-N
MW214.11 g/mol
LogP2.82
Rot. Bonds1

About 2-bromo-N,N,5-trimethylaniline

2-bromo-N,N,5-trimethylaniline (PubChem CID 3355354) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 2-bromo-N,N,5-trimethylaniline.

Molecular Properties

Compound Name2-bromo-N,N,5-trimethylaniline
PubChem CID3355354
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name2-bromo-N,N,5-trimethylaniline
SMILESCc1ccc(Br)c(N(C)C)c1
InChIInChI=1S/C9H12BrN/c1-7-4-5-8(10)9(6-7)11(2)3/h4-6H,1-3H3
InChIKeyQRPSRXIDVBOPCC-UHFFFAOYSA-N
XLogP2.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N,5-trimethylaniline?
The IUPAC name of 2-bromo-N,N,5-trimethylaniline (CID 3355354) is 2-bromo-N,N,5-trimethylaniline.
What is the SMILES notation for 2-bromo-N,N,5-trimethylaniline?
The canonical SMILES for 2-bromo-N,N,5-trimethylaniline is Cc1ccc(Br)c(N(C)C)c1.
What is the InChIKey of 2-bromo-N,N,5-trimethylaniline?
The InChIKey is QRPSRXIDVBOPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-7-4-5-8(10)9(6-7)11(2)3/h4-6H,1-3H3.
What are the key properties of 2-bromo-N,N,5-trimethylaniline?
2-bromo-N,N,5-trimethylaniline has a molecular weight of 214.11 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N,5-trimethylaniline is sourced from PubChem (CID 3355354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).