4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline

C14H13Br2N — CID 28537521

IUPAC4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline
SMILESCc1cc(NCc2ccccc2Br)ccc1Br
InChIInChI=1S/C14H13Br2N/c1-10-8-12(6-7-13(10)15)17-9-11-4-2-3-5-14(11)16/h2-8,17H,9H2,1H3
InChIKeyWYTBRIRDJRFDLQ-UHFFFAOYSA-N
MW355.07 g/mol
LogP5.13
Rot. Bonds3

About 4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline

4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline (PubChem CID 28537521) has the molecular formula C14H13Br2N and a molecular weight of 355.07 g/mol. Its IUPAC name is 4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline
PubChem CID28537521
Molecular FormulaC14H13Br2N
Molecular Weight355.07 g/mol
Exact Mass352.94
IUPAC Name4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline
SMILESCc1cc(NCc2ccccc2Br)ccc1Br
InChIInChI=1S/C14H13Br2N/c1-10-8-12(6-7-13(10)15)17-9-11-4-2-3-5-14(11)16/h2-8,17H,9H2,1H3
InChIKeyWYTBRIRDJRFDLQ-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.07
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline (CID 28537521) is 4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline is Cc1cc(NCc2ccccc2Br)ccc1Br.
What is the InChIKey of 4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline?
The InChIKey is WYTBRIRDJRFDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N/c1-10-8-12(6-7-13(10)15)17-9-11-4-2-3-5-14(11)16/h2-8,17H,9H2,1H3.
What are the key properties of 4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline?
4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline has a molecular weight of 355.07 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline is sourced from PubChem (CID 28537521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).