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

C17H19BrFNO — CID 43314300

IUPACN-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine
SMILESCc1ccc(Oc2ccc(F)cc2CNC(C)C)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-11(2)20-10-13-9-14(19)5-7-16(13)21-17-6-4-12(3)8-15(17)18/h4-9,11,20H,10H2,1-3H3
InChIKeyQDYZRPLIIPCOSN-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.19
Rot. Bonds5

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

N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine (PubChem CID 43314300) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine
PubChem CID43314300
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine
SMILESCc1ccc(Oc2ccc(F)cc2CNC(C)C)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-11(2)20-10-13-9-14(19)5-7-16(13)21-17-6-4-12(3)8-15(17)18/h4-9,11,20H,10H2,1-3H3
InChIKeyQDYZRPLIIPCOSN-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(2,4-dimethylphenoxy)-5-fluorophenyl]methyl]propan-2-amine
CID 43314137
N-[[2-(2-bromo-4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43282598
N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]cyclopropanamine
CID 43314299
N-[[3-(2-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105406547
N-[[5-chloro-2-(2-fluoro-5-methylphenoxy)phenyl]methyl]propan-2-amine
CID 114857479
N-[[2-(2-bromo-4-fluorophenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62297430
N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine
CID 83186680
N-[[2-(3,5-dichlorophenoxy)-5-fluorophenyl]methyl]propan-2-amine
CID 43622055
N-[[2-[(2-bromophenyl)methoxy]-5-fluorophenyl]methyl]propan-2-amine
CID 107696130
N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 63941535
N-[[5-fluoro-2-(3-methoxyphenoxy)phenyl]methyl]propan-2-amine
CID 43314159
N-[[2-(2-bromo-4-fluorophenoxy)-5-chloro-4-pyridinyl]methyl]propan-2-amine
CID 114928025

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine (CID 43314300) is N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine is Cc1ccc(Oc2ccc(F)cc2CNC(C)C)c(Br)c1.
What is the InChIKey of N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine?
The InChIKey is QDYZRPLIIPCOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-11(2)20-10-13-9-14(19)5-7-16(13)21-17-6-4-12(3)8-15(17)18/h4-9,11,20H,10H2,1-3H3.
What are the key properties of N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine?
N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine has a molecular weight of 352.25 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 43314300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).