3-bromo-N-(1-phenylethyl)aniline

C14H14BrN — CID 24820536

IUPAC3-bromo-N-(1-phenylethyl)aniline
SMILESCC(Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C14H14BrN/c1-11(12-6-3-2-4-7-12)16-14-9-5-8-13(15)10-14/h2-11,16H,1H3
InChIKeyXBAYGDUZTFAECB-UHFFFAOYSA-N
MW276.18 g/mol
LogP4.62
Rot. Bonds3

About 3-bromo-N-(1-phenylethyl)aniline

3-bromo-N-(1-phenylethyl)aniline (PubChem CID 24820536) has the molecular formula C14H14BrN and a molecular weight of 276.18 g/mol. Its IUPAC name is 3-bromo-N-(1-phenylethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(1-phenylethyl)aniline
PubChem CID24820536
Molecular FormulaC14H14BrN
Molecular Weight276.18 g/mol
Exact Mass275.03
IUPAC Name3-bromo-N-(1-phenylethyl)aniline
SMILESCC(Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C14H14BrN/c1-11(12-6-3-2-4-7-12)16-14-9-5-8-13(15)10-14/h2-11,16H,1H3
InChIKeyXBAYGDUZTFAECB-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-phenylethyl)aniline?
The IUPAC name of 3-bromo-N-(1-phenylethyl)aniline (CID 24820536) is 3-bromo-N-(1-phenylethyl)aniline.
What is the SMILES notation for 3-bromo-N-(1-phenylethyl)aniline?
The canonical SMILES for 3-bromo-N-(1-phenylethyl)aniline is CC(Nc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 3-bromo-N-(1-phenylethyl)aniline?
The InChIKey is XBAYGDUZTFAECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN/c1-11(12-6-3-2-4-7-12)16-14-9-5-8-13(15)10-14/h2-11,16H,1H3.
What are the key properties of 3-bromo-N-(1-phenylethyl)aniline?
3-bromo-N-(1-phenylethyl)aniline has a molecular weight of 276.18 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-phenylethyl)aniline is sourced from PubChem (CID 24820536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).