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

C12H9BrCl2N2 — CID 113454105

IUPACN-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline
SMILESClc1ccc(NCc2cncc(Br)c2)cc1Cl
InChIInChI=1S/C12H9BrCl2N2/c13-9-3-8(5-16-7-9)6-17-10-1-2-11(14)12(15)4-10/h1-5,7,17H,6H2
InChIKeyZLXNXGJGWWSLCA-UHFFFAOYSA-N
MW332.03 g/mol
LogP4.76
Rot. Bonds3

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

N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline (PubChem CID 113454105) has the molecular formula C12H9BrCl2N2 and a molecular weight of 332.03 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline
PubChem CID113454105
Molecular FormulaC12H9BrCl2N2
Molecular Weight332.03 g/mol
Exact Mass329.93
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline
SMILESClc1ccc(NCc2cncc(Br)c2)cc1Cl
InChIInChI=1S/C12H9BrCl2N2/c13-9-3-8(5-16-7-9)6-17-10-1-2-11(14)12(15)4-10/h1-5,7,17H,6H2
InChIKeyZLXNXGJGWWSLCA-UHFFFAOYSA-N
XLogP4.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.03
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile
CID 104796715
N-[(5-bromo-3-pyridinyl)methyl]-3,4-dimethylaniline
CID 104796669
4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline
CID 104796643
N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104796664
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]pyridin-3-amine
CID 59777379
1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 113454201
5-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-chloropyridin-3-amine
CID 114052008
5-bromo-N-(pyrimidin-5-ylmethyl)pyridin-3-amine
CID 115770593
N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 104796648
4-chloro-3-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 107621623
1-(5-bromo-3-pyridinyl)-N-iodomethanamine
CID 91903017
4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-3-methoxyaniline
CID 107268067

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline (CID 113454105) is N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline is Clc1ccc(NCc2cncc(Br)c2)cc1Cl.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline?
The InChIKey is ZLXNXGJGWWSLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N2/c13-9-3-8(5-16-7-9)6-17-10-1-2-11(14)12(15)4-10/h1-5,7,17H,6H2.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline?
N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline has a molecular weight of 332.03 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline is sourced from PubChem (CID 113454105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).