N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine

C17H19BrFNO — CID 107285167

IUPACN-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2cc(Br)ccc2C)c(F)c1
InChIInChI=1S/C17H19BrFNO/c1-3-8-20-11-13-5-7-16(15(19)9-13)21-17-10-14(18)6-4-12(17)2/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyNRPIWNRBUAORPI-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.19
Rot. Bonds6

About N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine

N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 107285167) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
PubChem CID107285167
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2cc(Br)ccc2C)c(F)c1
InChIInChI=1S/C17H19BrFNO/c1-3-8-20-11-13-5-7-16(15(19)9-13)21-17-10-14(18)6-4-12(17)2/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyNRPIWNRBUAORPI-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-[[3-(4-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406672
N-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43283078
N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406866
N-[[3-fluoro-4-(2-methoxyphenoxy)phenyl]methyl]propan-1-amine
CID 43283304
N-[[6-(5-bromo-2-methylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 107285112
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283630
N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406443
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188
N-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43282990
N-[[3-(2-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105407095
1-[4-(5-bromo-2-fluorophenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 114674328
N-[[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107687145

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine (CID 107285167) is N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2cc(Br)ccc2C)c(F)c1.
What is the InChIKey of N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is NRPIWNRBUAORPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-8-20-11-13-5-7-16(15(19)9-13)21-17-10-14(18)6-4-12(17)2/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine?
N-[[4-(5-bromo-2-methylphenoxy)-3-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-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 107285167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).