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

C17H19BrFNO — CID 102773044

IUPACN-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(COc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-12(2)20-10-13-3-4-14(17(18)9-13)11-21-16-7-5-15(19)6-8-16/h3-9,12,20H,10-11H2,1-2H3
InChIKeyDCKUZRISECOFKQ-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.67
Rot. Bonds6

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

N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine (PubChem CID 102773044) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
PubChem CID102773044
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(COc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-12(2)20-10-13-3-4-14(17(18)9-13)11-21-16-7-5-15(19)6-8-16/h3-9,12,20H,10-11H2,1-2H3
InChIKeyDCKUZRISECOFKQ-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

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Related Compounds

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine
CID 102773954
1-[4-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 60908405
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
N-[[4-[(2-bromophenyl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687726
(1S)-1-[4-[(2-bromo-4-fluorophenyl)methoxy]phenyl]ethanamine
CID 78933004
N-[[4-[(4-bromophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 63497866
N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102774021
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
2-bromo-1-[(4-chlorophenoxy)methyl]-4-fluorobenzene
CID 63457531
1-[4-fluoro-3-[(4-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 107457393
N-[[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107558537

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine (CID 102773044) is N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(COc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine?
The InChIKey is DCKUZRISECOFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-12(2)20-10-13-3-4-14(17(18)9-13)11-21-16-7-5-15(19)6-8-16/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine has a molecular weight of 352.25 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 102773044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).