3-(bromomethyl)-N,N-dimethylaniline;hydrobromide

C9H13Br2N — CID 19090139

IUPAC3-(bromomethyl)-N,N-dimethylaniline;hydrobromide
SMILESBr.CN(C)c1cccc(CBr)c1
InChIInChI=1S/C9H12BrN.BrH/c1-11(2)9-5-3-4-8(6-9)7-10;/h3-6H,7H2,1-2H3;1H
InChIKeyPWEOIOHVEOBPNV-UHFFFAOYSA-N
MW295.02 g/mol
LogP3.23
Rot. Bonds2

About 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide

3-(bromomethyl)-N,N-dimethylaniline;hydrobromide (PubChem CID 19090139) has the molecular formula C9H13Br2N and a molecular weight of 295.02 g/mol. Its IUPAC name is 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide.

Molecular Properties

Compound Name3-(bromomethyl)-N,N-dimethylaniline;hydrobromide
PubChem CID19090139
Molecular FormulaC9H13Br2N
Molecular Weight295.02 g/mol
Exact Mass292.94
IUPAC Name3-(bromomethyl)-N,N-dimethylaniline;hydrobromide
SMILESBr.CN(C)c1cccc(CBr)c1
InChIInChI=1S/C9H12BrN.BrH/c1-11(2)9-5-3-4-8(6-9)7-10;/h3-6H,7H2,1-2H3;1H
InChIKeyPWEOIOHVEOBPNV-UHFFFAOYSA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.02
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide?
The IUPAC name of 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide (CID 19090139) is 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide.
What is the SMILES notation for 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide?
The canonical SMILES for 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide is Br.CN(C)c1cccc(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide?
The InChIKey is PWEOIOHVEOBPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN.BrH/c1-11(2)9-5-3-4-8(6-9)7-10;/h3-6H,7H2,1-2H3;1H.
What are the key properties of 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide?
3-(bromomethyl)-N,N-dimethylaniline;hydrobromide has a molecular weight of 295.02 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide is sourced from PubChem (CID 19090139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).