4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline

C13H12Br2N2 — CID 104796643

IUPAC4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline
SMILESCc1cc(NCc2cncc(Br)c2)ccc1Br
InChIInChI=1S/C13H12Br2N2/c1-9-4-12(2-3-13(9)15)17-7-10-5-11(14)8-16-6-10/h2-6,8,17H,7H2,1H3
InChIKeyQSNRYWNDFWTAKS-UHFFFAOYSA-N
MW356.06 g/mol
LogP4.53
Rot. Bonds3

About 4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline

4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline (PubChem CID 104796643) has the molecular formula C13H12Br2N2 and a molecular weight of 356.06 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline
PubChem CID104796643
Molecular FormulaC13H12Br2N2
Molecular Weight356.06 g/mol
Exact Mass353.94
IUPAC Name4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline
SMILESCc1cc(NCc2cncc(Br)c2)ccc1Br
InChIInChI=1S/C13H12Br2N2/c1-9-4-12(2-3-13(9)15)17-7-10-5-11(14)8-16-6-10/h2-6,8,17H,7H2,1H3
InChIKeyQSNRYWNDFWTAKS-UHFFFAOYSA-N
XLogP4.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.06
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-3,4-dimethylaniline
CID 104796669
N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline
CID 113454105
2-bromo-N-[(5-bromo-3-pyridinyl)methyl]-5-methylaniline
CID 104797103
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 107740455
N-[(5-bromo-3-pyridinyl)methyl]-2,4-dimethylaniline
CID 104796608
N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104796664
1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 113454201
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline
CID 104857012
4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylaniline
CID 63645668
N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline
CID 104797104
4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile
CID 104796715

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline (CID 104796643) is 4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline is Cc1cc(NCc2cncc(Br)c2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline?
The InChIKey is QSNRYWNDFWTAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2/c1-9-4-12(2-3-13(9)15)17-7-10-5-11(14)8-16-6-10/h2-6,8,17H,7H2,1H3.
What are the key properties of 4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline?
4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline has a molecular weight of 356.06 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline is sourced from PubChem (CID 104796643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).