N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine

C17H19BrFNO — CID 83233350

IUPACN-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)ccc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-11(2)20-10-13-4-7-17(12(3)8-13)21-14-5-6-16(19)15(18)9-14/h4-9,11,20H,10H2,1-3H3
InChIKeyIBKVATSBSMPVBZ-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.19
Rot. Bonds5

About N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine

N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine (PubChem CID 83233350) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
PubChem CID83233350
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)ccc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-11(2)20-10-13-4-7-17(12(3)8-13)21-14-5-6-16(19)15(18)9-14/h4-9,11,20H,10H2,1-3H3
InChIKeyIBKVATSBSMPVBZ-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-[[3-(3-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105407504
N-[[6-(3-bromo-4-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 83232522
N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 65200944
N-[[4-(4-chloro-2-methylphenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552751
N-[[4-(2,4-difluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552724
N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107169860
N-[[4-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283633
N-[[3-(2-bromo-4-fluorophenoxy)-4-methylphenyl]methyl]propan-2-amine
CID 105406547
1-[4-(3,4-difluorophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 55039981
N-[[3-fluoro-4-(4-iodophenoxy)phenyl]methyl]propan-2-amine
CID 43283656
N-[[4-(3-bromo-5-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 81315502
N-[(3-fluoro-4-phenoxyphenyl)methyl]propan-2-amine
CID 43283192

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine (CID 83233350) is N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine is Cc1cc(CNC(C)C)ccc1Oc1ccc(F)c(Br)c1.
What is the InChIKey of N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine?
The InChIKey is IBKVATSBSMPVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-11(2)20-10-13-4-7-17(12(3)8-13)21-14-5-6-16(19)15(18)9-14/h4-9,11,20H,10H2,1-3H3.
What are the key properties of N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine?
N-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]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-[[4-(3-bromo-4-fluorophenoxy)-3-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 83233350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).