N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline

C13H13BrN2S — CID 112581978

IUPACN-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1cccc(Br)n1
InChIInChI=1S/C13H13BrN2S/c1-17-12-7-3-2-6-11(12)15-9-10-5-4-8-13(14)16-10/h2-8,15H,9H2,1H3
InChIKeyBEWCLYCDOCSRGN-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.18
Rot. Bonds4

About N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline

N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline (PubChem CID 112581978) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline
PubChem CID112581978
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1cccc(Br)n1
InChIInChI=1S/C13H13BrN2S/c1-17-12-7-3-2-6-11(12)15-9-10-5-4-8-13(14)16-10/h2-8,15H,9H2,1H3
InChIKeyBEWCLYCDOCSRGN-UHFFFAOYSA-N
XLogP4.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-2-propan-2-ylaniline
CID 112581724
1-N-[(6-bromo-2-pyridinyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 112582054
2-methylsulfanyl-N-(quinolin-2-ylmethyl)aniline
CID 60680732
N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline
CID 115938075
2-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
CID 115938117
N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline
CID 112581924
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline
CID 112581720
N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 115937864
N-[(6-bromo-2-pyridinyl)methyl]-4-fluoro-2-iodoaniline
CID 112582493
6-bromo-N-[(6-methyl-2-pyridinyl)methyl]pyridin-2-amine
CID 63961124
2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755411

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline (CID 112581978) is N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline is CSc1ccccc1NCc1cccc(Br)n1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline?
The InChIKey is BEWCLYCDOCSRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S/c1-17-12-7-3-2-6-11(12)15-9-10-5-4-8-13(14)16-10/h2-8,15H,9H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline?
N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline has a molecular weight of 309.23 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline is sourced from PubChem (CID 112581978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).