3-bromo-N-methylaniline

C7H8BrN — CID 7018299

IUPAC3-bromo-N-methylaniline
SMILESCNc1cccc(Br)c1
InChIInChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
InChIKeyHKOSFZXROYRVJT-UHFFFAOYSA-N
MW186.05 g/mol
LogP2.49
Rot. Bonds1

About 3-bromo-N-methylaniline

3-bromo-N-methylaniline (PubChem CID 7018299) has the molecular formula C7H8BrN and a molecular weight of 186.05 g/mol. Its IUPAC name is 3-bromo-N-methylaniline.

Molecular Properties

Compound Name3-bromo-N-methylaniline
PubChem CID7018299
Molecular FormulaC7H8BrN
Molecular Weight186.05 g/mol
Exact Mass184.98
IUPAC Name3-bromo-N-methylaniline
SMILESCNc1cccc(Br)c1
InChIInChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
InChIKeyHKOSFZXROYRVJT-UHFFFAOYSA-N
XLogP2.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.05
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methylaniline?
The IUPAC name of 3-bromo-N-methylaniline (CID 7018299) is 3-bromo-N-methylaniline.
What is the SMILES notation for 3-bromo-N-methylaniline?
The canonical SMILES for 3-bromo-N-methylaniline is CNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-methylaniline?
The InChIKey is HKOSFZXROYRVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3.
What are the key properties of 3-bromo-N-methylaniline?
3-bromo-N-methylaniline has a molecular weight of 186.05 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methylaniline is sourced from PubChem (CID 7018299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).