2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile

C14H12BrN3O — CID 112581828

IUPAC2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NCc2cccc(Br)n2)cc1
InChIInChI=1S/C14H12BrN3O/c15-14-3-1-2-12(18-14)10-17-11-4-6-13(7-5-11)19-9-8-16/h1-7,17H,9-10H2
InChIKeyKSDUZMSNXDONPU-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.36
Rot. Bonds5

About 2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile

2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile (PubChem CID 112581828) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile
PubChem CID112581828
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NCc2cccc(Br)n2)cc1
InChIInChI=1S/C14H12BrN3O/c15-14-3-1-2-12(18-14)10-17-11-4-6-13(7-5-11)19-9-8-16/h1-7,17H,9-10H2
InChIKeyKSDUZMSNXDONPU-UHFFFAOYSA-N
XLogP3.36
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile
CID 112581776
N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline
CID 112581806
N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
CID 112581894
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]acetamide
CID 112581693
N-[(6-bromo-2-pyridinyl)methyl]-3-ethoxyaniline
CID 112582167
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
4-methoxy-N-[[6-[(4-methoxyanilino)methyl]-2-pyridinyl]methyl]aniline
CID 23539990
4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide
CID 112581748
2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 78964633
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
CID 115653992

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile (CID 112581828) is 2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile is N#CCOc1ccc(NCc2cccc(Br)n2)cc1.
What is the InChIKey of 2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile?
The InChIKey is KSDUZMSNXDONPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c15-14-3-1-2-12(18-14)10-17-11-4-6-13(7-5-11)19-9-8-16/h1-7,17H,9-10H2.
What are the key properties of 2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile?
2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile has a molecular weight of 318.17 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 112581828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).