N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine

C16H17BrFNO — CID 60659093

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cc(Br)ccc2F)c1
InChIInChI=1S/C16H17BrFNO/c1-12-3-2-4-15(9-12)20-8-7-19-11-13-10-14(17)5-6-16(13)18/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyOGIAJRSDCRCFGG-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.07
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine

N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine (PubChem CID 60659093) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
PubChem CID60659093
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cc(Br)ccc2F)c1
InChIInChI=1S/C16H17BrFNO/c1-12-3-2-4-15(9-12)20-8-7-19-11-13-10-14(17)5-6-16(13)18/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyOGIAJRSDCRCFGG-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 66160166
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826
N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
CID 82097799
N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102615600
2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
CID 79831957
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889
N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 112582261
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102835122
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258310
2-(4-chloro-2-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 100547759

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine (CID 60659093) is N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine is Cc1cccc(OCCNCc2cc(Br)ccc2F)c1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The InChIKey is OGIAJRSDCRCFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-12-3-2-4-15(9-12)20-8-7-19-11-13-10-14(17)5-6-16(13)18/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine has a molecular weight of 338.22 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine is sourced from PubChem (CID 60659093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).