N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline

C13H12BrClN2O — CID 112581707

IUPACN-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline
SMILESCOc1ccc(NCc2cccc(Br)n2)cc1Cl
InChIInChI=1S/C13H12BrClN2O/c1-18-12-6-5-9(7-11(12)15)16-8-10-3-2-4-13(14)17-10/h2-7,16H,8H2,1H3
InChIKeyHPFGQIDDCXDGGK-UHFFFAOYSA-N
MW327.61 g/mol
LogP4.12
Rot. Bonds4

About N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline

N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline (PubChem CID 112581707) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline
PubChem CID112581707
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline
SMILESCOc1ccc(NCc2cccc(Br)n2)cc1Cl
InChIInChI=1S/C13H12BrClN2O/c1-18-12-6-5-9(7-11(12)15)16-8-10-3-2-4-13(14)17-10/h2-7,16H,8H2,1H3
InChIKeyHPFGQIDDCXDGGK-UHFFFAOYSA-N
XLogP4.12
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-ethoxy-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 103347663
3,4-dichloro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63993150
3-chloro-4-methoxy-N-(quinolin-2-ylmethyl)aniline
CID 28774802
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloroaniline
CID 112581737
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
6-bromo-N-(3-chloro-4-methoxyphenyl)pyridine-2-carboxamide
CID 113343016
N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline
CID 112582027
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 66543602
N-[(6-bromo-2-pyridinyl)methyl]-3-ethoxyaniline
CID 112582167
methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate
CID 115937972
N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline
CID 112581720
N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
CID 112581894

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline (CID 112581707) is N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline is COc1ccc(NCc2cccc(Br)n2)cc1Cl.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline?
The InChIKey is HPFGQIDDCXDGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-18-12-6-5-9(7-11(12)15)16-8-10-3-2-4-13(14)17-10/h2-7,16H,8H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline?
N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline has a molecular weight of 327.61 g/mol, XLogP of 4.12, 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]-3-chloro-4-methoxyaniline is sourced from PubChem (CID 112581707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).