N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine

C17H19BrFNO — CID 63552404

IUPACN-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Oc1ccc(Br)cc1C
InChIInChI=1S/C17H19BrFNO/c1-3-8-20-11-13-10-15(19)5-7-17(13)21-16-6-4-14(18)9-12(16)2/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyANAVOCMQRRVOTG-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.19
Rot. Bonds6

About N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine

N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine (PubChem CID 63552404) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
PubChem CID63552404
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Oc1ccc(Br)cc1C
InChIInChI=1S/C17H19BrFNO/c1-3-8-20-11-13-10-15(19)5-7-17(13)21-16-6-4-14(18)9-12(16)2/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyANAVOCMQRRVOTG-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.19
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-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 83136673
N-[[2-(2-ethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314361
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283630
N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107169870
N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075633
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188
N-[[2-(3,5-dimethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314214
N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314367
N-[[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 116689588
N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283161
N-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 43314185
N-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 107695779

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine (CID 63552404) is N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1Oc1ccc(Br)cc1C.
What is the InChIKey of N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine?
The InChIKey is ANAVOCMQRRVOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-8-20-11-13-10-15(19)5-7-17(13)21-16-6-4-14(18)9-12(16)2/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine?
N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine has a molecular weight of 352.25 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 63552404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).