N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine

C17H19BrFNO — CID 81313712

IUPACN-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(COc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C17H19BrFNO/c1-2-6-20-11-13-4-3-5-14(7-13)12-21-17-9-15(18)8-16(19)10-17/h3-5,7-10,20H,2,6,11-12H2,1H3
InChIKeyAXJNFNJMOIYXQP-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.67
Rot. Bonds7

About N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine

N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine (PubChem CID 81313712) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
PubChem CID81313712
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(COc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C17H19BrFNO/c1-2-6-20-11-13-4-3-5-14(7-13)12-21-17-9-15(18)8-16(19)10-17/h3-5,7-10,20H,2,6,11-12H2,1H3
InChIKeyAXJNFNJMOIYXQP-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.67
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-[[6-[(3-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106908526
N-[[6-[(3-bromo-5-fluorophenoxy)methyl]-3-pyridinyl]methyl]propan-1-amine
CID 81315335
N-[[3-[(3,5-difluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 105402373
N-[[3-[(3-bromo-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500797
N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 83138173
N-[[3-[(3,4-dimethylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 63496452
N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808184
N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63501140
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
1-bromo-3-[(4-ethylphenyl)methoxy]-5-fluorobenzene
CID 81332352
N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine
CID 63943681
N-[[6-(3-bromo-5-fluorophenoxy)-2-pyridinyl]methyl]propan-1-amine
CID 81326466

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine (CID 81313712) is N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(COc2cc(F)cc(Br)c2)c1.
What is the InChIKey of N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine?
The InChIKey is AXJNFNJMOIYXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-2-6-20-11-13-4-3-5-14(7-13)12-21-17-9-15(18)8-16(19)10-17/h3-5,7-10,20H,2,6,11-12H2,1H3.
What are the key properties of N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine?
N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine has a molecular weight of 352.25 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 81313712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).