N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine

C15H17BrN2O — CID 112582261

IUPACN-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cccc(Br)n2)c1
InChIInChI=1S/C15H17BrN2O/c1-12-4-2-6-14(10-12)19-9-8-17-11-13-5-3-7-15(16)18-13/h2-7,10,17H,8-9,11H2,1H3
InChIKeyBCENGKRWAKYJHD-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.32
Rot. Bonds6

About N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine

N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine (PubChem CID 112582261) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine
PubChem CID112582261
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cccc(Br)n2)c1
InChIInChI=1S/C15H17BrN2O/c1-12-4-2-6-14(10-12)19-9-8-17-11-13-5-3-7-15(16)18-13/h2-7,10,17H,8-9,11H2,1H3
InChIKeyBCENGKRWAKYJHD-UHFFFAOYSA-N
XLogP3.32
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102835122
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(3-methylphenoxy)ethanamine
CID 115278977
N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60659093
N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 66160166
2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
CID 107042297
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 63001060
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 104878449
2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
CID 79831957
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
N-[(6-bromo-2-pyridinyl)methyl]-3-ethoxyaniline
CID 112582167
2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine (CID 112582261) is N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine is Cc1cccc(OCCNCc2cccc(Br)n2)c1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine?
The InChIKey is BCENGKRWAKYJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-12-4-2-6-14(10-12)19-9-8-17-11-13-5-3-7-15(16)18-13/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine?
N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine has a molecular weight of 321.22 g/mol, XLogP of 3.32, 6 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-(3-methylphenoxy)ethanamine is sourced from PubChem (CID 112582261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).